Molecule SMILES: O=CC12CN1C1(CC1)C2
Rotational constants A, B, C (GHz): 3.79986, 1.16938, 1.03837
Dipole moment mu (Debye): 2.8511
Isotropic polarizability alpha (Bohr^3): 78.72
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1180.0753
Zero-point vibrational energy (Hartree): 0.146809
Internal energy at 0 K (Hartree): -401.897977
Internal energy at 298.15 K (Hartree): -401.88996
Enthalpy at 298.15 K (Hartree): -401.889015
Free energy at 298.15 K (Hartree): -401.930576
Heat capacity at 298.15 K (cal/mol K): 30.934
Atomization energy at 0 K (kcal/mol): -1769.372067084
Atomization energy at 298.15 K (kcal/mol): -1780.339669386
Atomization enthalpy at 298.15 K (kcal/mol): -1790.41495389
Atomization free energy at 298.15 K (kcal/mol): -1646.950708765