Molecule SMILES: CCC(C)C(=O)NC=O
Rotational constants A, B, C (GHz): 3.92862, 0.77826, 0.72782
Dipole moment mu (Debye): 5.4923
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1624.3779
Zero-point vibrational energy (Hartree): 0.16852
Internal energy at 0 K (Hartree): -440.344542
Internal energy at 298.15 K (Hartree): -440.333884
Enthalpy at 298.15 K (Hartree): -440.33294
Free energy at 298.15 K (Hartree): -440.382024
Heat capacity at 298.15 K (cal/mol K): 36.685
Atomization energy at 0 K (kcal/mol): -1912.5771509921
Atomization energy at 298.15 K (kcal/mol): -1923.6639800041
Atomization enthalpy at 298.15 K (kcal/mol): -1934.9258840271
Atomization free energy at 298.15 K (kcal/mol): -1779.5929336761