Molecule SMILES: COC1CC2C=CCC12
Rotational constants A, B, C (GHz): 3.07564, 1.28566, 1.12087
Dipole moment mu (Debye): 1.011
Isotropic polarizability alpha (Bohr^3): 83.63
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1189.7592
Zero-point vibrational energy (Hartree): 0.183794
Internal energy at 0 K (Hartree): -387.080829
Internal energy at 298.15 K (Hartree): -387.072465
Enthalpy at 298.15 K (Hartree): -387.071521
Free energy at 298.15 K (Hartree): -387.114648
Heat capacity at 298.15 K (cal/mol K): 32.004
Atomization energy at 0 K (kcal/mol): -2032.374894182
Atomization energy at 298.15 K (kcal/mol): -2045.7910366021
Atomization enthalpy at 298.15 K (kcal/mol): -2057.64593663
Atomization free energy at 298.15 K (kcal/mol): -1890.9707611041