Molecule SMILES: COC1CC(C)(C)C=C1
Rotational constants A, B, C (GHz): 3.26844, 1.06371, 1.01275
Dipole moment mu (Debye): 0.9034
Isotropic polarizability alpha (Bohr^3): 88.33
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2577
Electronic spatial extent r2 (Bohr^2): 1346.6204
Zero-point vibrational energy (Hartree): 0.204466
Internal energy at 0 K (Hartree): -388.299885
Internal energy at 298.15 K (Hartree): -388.289983
Enthalpy at 298.15 K (Hartree): -388.289038
Free energy at 298.15 K (Hartree): -388.334458
Heat capacity at 298.15 K (cal/mol K): 37.502
Atomization energy at 0 K (kcal/mol): -2169.4918857721
Atomization energy at 298.15 K (kcal/mol): -2183.7200248381
Atomization enthalpy at 298.15 K (kcal/mol): -2196.760289367
Atomization free energy at 298.15 K (kcal/mol): -2015.189932708