Molecule SMILES: O=CC12CC1C(=O)CN2
Rotational constants A, B, C (GHz): 3.45769, 1.23443, 1.07979
Dipole moment mu (Debye): 3.1701
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0486
HOMO-LUMO gap (Hartree): 0.1973
Electronic spatial extent r2 (Bohr^2): 1109.9316
Zero-point vibrational energy (Hartree): 0.124192
Internal energy at 0 K (Hartree): -437.898186
Internal energy at 298.15 K (Hartree): -437.890329
Enthalpy at 298.15 K (Hartree): -437.889385
Free energy at 298.15 K (Hartree): -437.930878
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1633.1699836161
Atomization energy at 298.15 K (kcal/mol): -1642.4602543611
Atomization enthalpy at 298.15 K (kcal/mol): -1651.350174364
Atomization free energy at 298.15 K (kcal/mol): -1523.9219217341