Molecule SMILES: COC1(C)CC(C)C=C1
Rotational constants A, B, C (GHz): 3.13588, 1.03037, 1.02505
Dipole moment mu (Debye): 1.058
Isotropic polarizability alpha (Bohr^3): 88.24
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1364.5998
Zero-point vibrational energy (Hartree): 0.204319
Internal energy at 0 K (Hartree): -388.300101
Internal energy at 298.15 K (Hartree): -388.290141
Enthalpy at 298.15 K (Hartree): -388.289197
Free energy at 298.15 K (Hartree): -388.334892
Heat capacity at 298.15 K (cal/mol K): 37.7
Atomization energy at 0 K (kcal/mol): -2169.627427716
Atomization energy at 298.15 K (kcal/mol): -2183.81917126
Atomization enthalpy at 298.15 K (kcal/mol): -2196.860063298
Atomization free energy at 298.15 K (kcal/mol): -2015.462271614