Molecule SMILES: CC(O)C12CC(N1)C2=O
Rotational constants A, B, C (GHz): 2.58941, 1.46769, 1.13959
Dipole moment mu (Debye): 2.2633
Isotropic polarizability alpha (Bohr^3): 72.25
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1108.1063
Zero-point vibrational energy (Hartree): 0.146441
Internal energy at 0 K (Hartree): -439.024221
Internal energy at 298.15 K (Hartree): -439.015488
Enthalpy at 298.15 K (Hartree): -439.014544
Free energy at 298.15 K (Hartree): -439.057911
Heat capacity at 298.15 K (cal/mol K): 32.702
Atomization energy at 0 K (kcal/mol): -1711.9154605171
Atomization energy at 298.15 K (kcal/mol): -1722.433138866
Atomization enthalpy at 298.15 K (kcal/mol): -1732.509050879
Atomization free energy at 298.15 K (kcal/mol): -1589.9226908451