Molecule SMILES: CC(C=O)C1CC2CN12
Rotational constants A, B, C (GHz): 2.73541, 1.25098, 0.96191
Dipole moment mu (Debye): 3.6244
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2179
Electronic spatial extent r2 (Bohr^2): 1258.4287
Zero-point vibrational energy (Hartree): 0.16985
Internal energy at 0 K (Hartree): -403.108916
Internal energy at 298.15 K (Hartree): -403.099872
Enthalpy at 298.15 K (Hartree): -403.098928
Free energy at 298.15 K (Hartree): -403.143401
Heat capacity at 298.15 K (cal/mol K): 33.272
Atomization energy at 0 K (kcal/mol): -1901.3955681211
Atomization energy at 298.15 K (kcal/mol): -1913.495824168
Atomization enthalpy at 298.15 K (kcal/mol): -1924.757728191
Atomization free energy at 298.15 K (kcal/mol): -1766.786730004