Molecule SMILES: CCC1(C)NC1C(C)=O
Rotational constants A, B, C (GHz): 2.60096, 1.08837, 0.9216
Dipole moment mu (Debye): 3.8566
Isotropic polarizability alpha (Bohr^3): 84.51
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0157
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1408.8365
Zero-point vibrational energy (Hartree): 0.191484
Internal energy at 0 K (Hartree): -404.354554
Internal energy at 298.15 K (Hartree): -404.343943
Enthalpy at 298.15 K (Hartree): -404.342999
Free energy at 298.15 K (Hartree): -404.390448
Heat capacity at 298.15 K (cal/mol K): 38.507
Atomization energy at 0 K (kcal/mol): -2055.193003949
Atomization energy at 298.15 K (kcal/mol): -2068.0870588811
Atomization enthalpy at 298.15 K (kcal/mol): -2080.534954914
Atomization free energy at 298.15 K (kcal/mol): -1908.097364241