Molecule SMILES: CC1(C)NC1CC=O
Rotational constants A, B, C (GHz): 4.86114, 0.99701, 0.94116
Dipole moment mu (Debye): 3.3691
Isotropic polarizability alpha (Bohr^3): 73.64
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1280.9608
Zero-point vibrational energy (Hartree): 0.163057
Internal energy at 0 K (Hartree): -365.0557
Internal energy at 298.15 K (Hartree): -365.046456
Enthalpy at 298.15 K (Hartree): -365.045512
Free energy at 298.15 K (Hartree): -365.090141
Heat capacity at 298.15 K (cal/mol K): 33.017
Atomization energy at 0 K (kcal/mol): -1771.850100125
Atomization energy at 298.15 K (kcal/mol): -1782.935674119
Atomization enthalpy at 298.15 K (kcal/mol): -1793.605209646
Atomization free energy at 298.15 K (kcal/mol): -1646.340770017