Molecule SMILES: CC1(O)CC2C1NC2=O
Rotational constants A, B, C (GHz): 3.4147, 1.24491, 1.17403
Dipole moment mu (Debye): 3.4803
Isotropic polarizability alpha (Bohr^3): 71.85
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0272
HOMO-LUMO gap (Hartree): 0.2724
Electronic spatial extent r2 (Bohr^2): 1101.4496
Zero-point vibrational energy (Hartree): 0.14689
Internal energy at 0 K (Hartree): -439.093121
Internal energy at 298.15 K (Hartree): -439.084682
Enthalpy at 298.15 K (Hartree): -439.083738
Free energy at 298.15 K (Hartree): -439.125959
Heat capacity at 298.15 K (cal/mol K): 32.702
Atomization energy at 0 K (kcal/mol): -1755.1508306171
Atomization energy at 298.15 K (kcal/mol): -1765.8529966121
Atomization enthalpy at 298.15 K (kcal/mol): -1775.928908625
Atomization free energy at 298.15 K (kcal/mol): -1632.6234232771