Molecule SMILES: CC(CCC=O)NC=O
Rotational constants A, B, C (GHz): 2.22213, 0.87467, 0.68937
Dipole moment mu (Debye): 4.0564
Isotropic polarizability alpha (Bohr^3): 77.88
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1640.8367
Zero-point vibrational energy (Hartree): 0.168202
Internal energy at 0 K (Hartree): -440.326941
Internal energy at 298.15 K (Hartree): -440.316258
Enthalpy at 298.15 K (Hartree): -440.315314
Free energy at 298.15 K (Hartree): -440.36506
Heat capacity at 298.15 K (cal/mol K): 36.348
Atomization energy at 0 K (kcal/mol): -1901.532365083
Atomization energy at 298.15 K (kcal/mol): -1912.6035063701
Atomization enthalpy at 298.15 K (kcal/mol): -1923.865410393
Atomization free energy at 298.15 K (kcal/mol): -1768.9478710001