Molecule SMILES: OC12CC(C1)N(C2)C=O
Rotational constants A, B, C (GHz): 3.61509, 1.20585, 1.05965
Dipole moment mu (Debye): 3.4529
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1145.4426
Zero-point vibrational energy (Hartree): 0.14869
Internal energy at 0 K (Hartree): -439.08996
Internal energy at 298.15 K (Hartree): -439.082127
Enthalpy at 298.15 K (Hartree): -439.081183
Free energy at 298.15 K (Hartree): -439.122861
Heat capacity at 298.15 K (cal/mol K): 30.476
Atomization energy at 0 K (kcal/mol): -1753.1672746681
Atomization energy at 298.15 K (kcal/mol): -1764.249711117
Atomization enthalpy at 298.15 K (kcal/mol): -1774.32562313
Atomization free energy at 298.15 K (kcal/mol): -1630.679400395