Molecule SMILES: CC1C2C3C(CN23)C1O
Rotational constants A, B, C (GHz): 2.78714, 1.70606, 1.34142
Dipole moment mu (Debye): 2.1818
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1016.6995
Zero-point vibrational energy (Hartree): 0.172827
Internal energy at 0 K (Hartree): -403.108489
Internal energy at 298.15 K (Hartree): -403.100817
Enthalpy at 298.15 K (Hartree): -403.099872
Free energy at 298.15 K (Hartree): -403.140194
Heat capacity at 298.15 K (cal/mol K): 31.244
Atomization energy at 0 K (kcal/mol): -1901.1276217781
Atomization energy at 298.15 K (kcal/mol): -1914.0888201731
Atomization enthalpy at 298.15 K (kcal/mol): -1925.350096687
Atomization free energy at 298.15 K (kcal/mol): -1764.7743086411