Molecule SMILES: O=CC12CCC=CC1N2
Rotational constants A, B, C (GHz): 3.0837, 1.374, 1.13649
Dipole moment mu (Debye): 3.1986
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1101.1327
Zero-point vibrational energy (Hartree): 0.149113
Internal energy at 0 K (Hartree): -401.951567
Internal energy at 298.15 K (Hartree): -401.943812
Enthalpy at 298.15 K (Hartree): -401.942868
Free energy at 298.15 K (Hartree): -401.983791
Heat capacity at 298.15 K (cal/mol K): 30.124
Atomization energy at 0 K (kcal/mol): -1803.0002743941
Atomization energy at 298.15 K (kcal/mol): -1814.132284054
Atomization enthalpy at 298.15 K (kcal/mol): -1824.208196067
Atomization free energy at 298.15 K (kcal/mol): -1680.3436002001