Molecule SMILES: OC12CC1C=CC1CC21
Rotational constants A, B, C (GHz): 2.55229, 1.78662, 1.34588
Dipole moment mu (Debye): 1.2557
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1006.1147
Zero-point vibrational energy (Hartree): 0.160886
Internal energy at 0 K (Hartree): -385.872194
Internal energy at 298.15 K (Hartree): -385.864741
Enthalpy at 298.15 K (Hartree): -385.863797
Free energy at 298.15 K (Hartree): -385.903552
Heat capacity at 298.15 K (cal/mol K): 31.172
Atomization energy at 0 K (kcal/mol): -1901.797173881
Atomization energy at 298.15 K (kcal/mol): -1914.007871512
Atomization enthalpy at 298.15 K (kcal/mol): -1924.67677953
Atomization free energy at 298.15 K (kcal/mol): -1772.2197029261