Molecule SMILES: COC1CC2(CC2C)C1
Rotational constants A, B, C (GHz): 3.89098, 0.84725, 0.78729
Dipole moment mu (Debye): 0.9762
Isotropic polarizability alpha (Bohr^3): 87.82
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1577.1991
Zero-point vibrational energy (Hartree): 0.204226
Internal energy at 0 K (Hartree): -388.26086
Internal energy at 298.15 K (Hartree): -388.250989
Enthalpy at 298.15 K (Hartree): -388.250045
Free energy at 298.15 K (Hartree): -388.295897
Heat capacity at 298.15 K (cal/mol K): 36.887
Atomization energy at 0 K (kcal/mol): -2145.003347047
Atomization energy at 298.15 K (kcal/mol): -2159.2509388921
Atomization enthalpy at 298.15 K (kcal/mol): -2172.29183093
Atomization free energy at 298.15 K (kcal/mol): -1990.992558159