Molecule SMILES: CC1CN1CC(C)=O
Rotational constants A, B, C (GHz): 4.29509, 1.12542, 1.01201
Dipole moment mu (Debye): 2.8691
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1215.7447
Zero-point vibrational energy (Hartree): 0.162673
Internal energy at 0 K (Hartree): -365.051979
Internal energy at 298.15 K (Hartree): -365.042659
Enthalpy at 298.15 K (Hartree): -365.041714
Free energy at 298.15 K (Hartree): -365.087141
Heat capacity at 298.15 K (cal/mol K): 32.786
Atomization energy at 0 K (kcal/mol): -1769.515139136
Atomization energy at 298.15 K (kcal/mol): -1780.5530224461
Atomization enthalpy at 298.15 K (kcal/mol): -1791.221930464
Atomization free energy at 298.15 K (kcal/mol): -1644.458243017