Molecule SMILES: COC1(C)C=CC2CC12
Rotational constants A, B, C (GHz): 2.77677, 1.37645, 1.31463
Dipole moment mu (Debye): 0.9235
Isotropic polarizability alpha (Bohr^3): 83.8
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1120.251
Zero-point vibrational energy (Hartree): 0.181845
Internal energy at 0 K (Hartree): -387.075546
Internal energy at 298.15 K (Hartree): -387.066664
Enthalpy at 298.15 K (Hartree): -387.06572
Free energy at 298.15 K (Hartree): -387.108944
Heat capacity at 298.15 K (cal/mol K): 34.518
Atomization energy at 0 K (kcal/mol): -2029.059764135
Atomization energy at 298.15 K (kcal/mol): -2042.150856893
Atomization enthalpy at 298.15 K (kcal/mol): -2054.005756921
Atomization free energy at 298.15 K (kcal/mol): -1887.391449768