Molecule SMILES: CC(C)C(C)(O)C(N)=O
Rotational constants A, B, C (GHz): 2.17847, 1.30585, 1.18849
Dipole moment mu (Debye): 2.397
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1222.7331
Zero-point vibrational energy (Hartree): 0.191374
Internal energy at 0 K (Hartree): -441.533295
Internal energy at 298.15 K (Hartree): -441.522272
Enthalpy at 298.15 K (Hartree): -441.521328
Free energy at 298.15 K (Hartree): -441.568787
Heat capacity at 298.15 K (cal/mol K): 41.296
Atomization energy at 0 K (kcal/mol): -2030.6787373551
Atomization energy at 298.15 K (kcal/mol): -2043.31363107
Atomization enthalpy at 298.15 K (kcal/mol): -2055.761527103
Atomization free energy at 298.15 K (kcal/mol): -1883.074815357