Molecule SMILES: COC1CC(C)C=C1C
Rotational constants A, B, C (GHz): 2.71378, 1.12854, 0.86
Dipole moment mu (Debye): 1.1241
Isotropic polarizability alpha (Bohr^3): 89.91
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2584
Electronic spatial extent r2 (Bohr^2): 1446.1003
Zero-point vibrational energy (Hartree): 0.204515
Internal energy at 0 K (Hartree): -388.30492
Internal energy at 298.15 K (Hartree): -388.294751
Enthalpy at 298.15 K (Hartree): -388.293807
Free energy at 298.15 K (Hartree): -388.340116
Heat capacity at 298.15 K (cal/mol K): 37.481
Atomization energy at 0 K (kcal/mol): -2172.651393587
Atomization energy at 298.15 K (kcal/mol): -2186.7119877501
Atomization enthalpy at 298.15 K (kcal/mol): -2199.752879788
Atomization free energy at 298.15 K (kcal/mol): -2018.74037863