Molecule SMILES: CC1CC(CO1)NC=O
Rotational constants A, B, C (GHz): 4.20654, 0.88571, 0.82831
Dipole moment mu (Debye): 2.6938
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0307
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1438.2475
Zero-point vibrational energy (Hartree): 0.171538
Internal energy at 0 K (Hartree): -440.322262
Internal energy at 298.15 K (Hartree): -440.313094
Enthalpy at 298.15 K (Hartree): -440.312149
Free energy at 298.15 K (Hartree): -440.35778
Heat capacity at 298.15 K (cal/mol K): 33.24
Atomization energy at 0 K (kcal/mol): -1898.5962504721
Atomization energy at 298.15 K (kcal/mol): -1910.618067894
Atomization enthalpy at 298.15 K (kcal/mol): -1921.879344408
Atomization free energy at 298.15 K (kcal/mol): -1764.3796054801