Molecule SMILES: CC1CN2C1CC2=O
Rotational constants A, B, C (GHz): 3.46284, 1.84166, 1.7232
Dipole moment mu (Debye): 3.773
Isotropic polarizability alpha (Bohr^3): 67.78
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 847.3476
Zero-point vibrational energy (Hartree): 0.142935
Internal energy at 0 K (Hartree): -363.855822
Internal energy at 298.15 K (Hartree): -363.848651
Enthalpy at 298.15 K (Hartree): -363.847707
Free energy at 298.15 K (Hartree): -363.887306
Heat capacity at 298.15 K (cal/mol K): 27.325
Atomization energy at 0 K (kcal/mol): -1646.767476137
Atomization energy at 298.15 K (kcal/mol): -1657.3767708001
Atomization enthalpy at 298.15 K (kcal/mol): -1666.860314317
Atomization free energy at 298.15 K (kcal/mol): -1532.773563688