Molecule SMILES: CCC(=O)NC1CC1C
Rotational constants A, B, C (GHz): 3.65595, 0.84258, 0.79121
Dipole moment mu (Debye): 3.1665
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1584.3321
Zero-point vibrational energy (Hartree): 0.192654
Internal energy at 0 K (Hartree): -404.377962
Internal energy at 298.15 K (Hartree): -404.367348
Enthalpy at 298.15 K (Hartree): -404.366404
Free energy at 298.15 K (Hartree): -404.415046
Heat capacity at 298.15 K (cal/mol K): 37.854
Atomization energy at 0 K (kcal/mol): -2069.881734621
Atomization energy at 298.15 K (kcal/mol): -2082.773907026
Atomization enthalpy at 298.15 K (kcal/mol): -2095.221803059
Atomization free energy at 298.15 K (kcal/mol): -1923.5328306231