Molecule SMILES: O=CC12CN1C1CC2C1
Rotational constants A, B, C (GHz): 3.59475, 1.47231, 1.31354
Dipole moment mu (Debye): 3.835
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2052
Electronic spatial extent r2 (Bohr^2): 1000.9977
Zero-point vibrational energy (Hartree): 0.14925
Internal energy at 0 K (Hartree): -401.898086
Internal energy at 298.15 K (Hartree): -401.891089
Enthalpy at 298.15 K (Hartree): -401.890145
Free energy at 298.15 K (Hartree): -401.929475
Heat capacity at 298.15 K (cal/mol K): 28.332
Atomization energy at 0 K (kcal/mol): -1769.440465565
Atomization energy at 298.15 K (kcal/mol): -1781.0481270471
Atomization enthalpy at 298.15 K (kcal/mol): -1791.12403906
Atomization free energy at 298.15 K (kcal/mol): -1646.2598213561