Molecule SMILES: CCC(=O)NC1CC1O
Rotational constants A, B, C (GHz): 3.85279, 0.79095, 0.69934
Dipole moment mu (Debye): 3.897
Isotropic polarizability alpha (Bohr^3): 78.45
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1653.7375
Zero-point vibrational energy (Hartree): 0.169238
Internal energy at 0 K (Hartree): -440.300737
Internal energy at 298.15 K (Hartree): -440.290554
Enthalpy at 298.15 K (Hartree): -440.28961
Free energy at 298.15 K (Hartree): -440.337254
Heat capacity at 298.15 K (cal/mol K): 36.458
Atomization energy at 0 K (kcal/mol): -1885.0891192471
Atomization energy at 298.15 K (kcal/mol): -1896.474015034
Atomization enthalpy at 298.15 K (kcal/mol): -1907.735919057
Atomization free energy at 298.15 K (kcal/mol): -1751.499355746