Molecule SMILES: OC1CC2C3C(CN23)C1
Rotational constants A, B, C (GHz): 3.23412, 1.46458, 1.24137
Dipole moment mu (Debye): 2.1687
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.2974
Electronic spatial extent r2 (Bohr^2): 1055.4662
Zero-point vibrational energy (Hartree): 0.17402
Internal energy at 0 K (Hartree): -403.108758
Internal energy at 298.15 K (Hartree): -403.10137
Enthalpy at 298.15 K (Hartree): -403.100426
Free energy at 298.15 K (Hartree): -403.140242
Heat capacity at 298.15 K (cal/mol K): 30.399
Atomization energy at 0 K (kcal/mol): -1901.2964216991
Atomization energy at 298.15 K (kcal/mol): -1914.43583265
Atomization enthalpy at 298.15 K (kcal/mol): -1925.697736673
Atomization free energy at 298.15 K (kcal/mol): -1764.804429073