Molecule SMILES: O=CC12CN1CCC2
Rotational constants A, B, C (GHz): 3.94029, 1.74082, 1.45079
Dipole moment mu (Debye): 3.0613
Isotropic polarizability alpha (Bohr^3): 68.66
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 893.1718
Zero-point vibrational energy (Hartree): 0.143368
Internal energy at 0 K (Hartree): -363.860605
Internal energy at 298.15 K (Hartree): -363.853539
Enthalpy at 298.15 K (Hartree): -363.852595
Free energy at 298.15 K (Hartree): -363.891868
Heat capacity at 298.15 K (cal/mol K): 27.034
Atomization energy at 0 K (kcal/mol): -1649.7688516841
Atomization energy at 298.15 K (kcal/mol): -1660.4440347921
Atomization enthalpy at 298.15 K (kcal/mol): -1669.927578309
Atomization free energy at 298.15 K (kcal/mol): -1535.636259746