Molecule SMILES: COC1CC(C)=CC1C
Rotational constants A, B, C (GHz): 2.4664, 1.20232, 0.88717
Dipole moment mu (Debye): 1.201
Isotropic polarizability alpha (Bohr^3): 88.99
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1412.3543
Zero-point vibrational energy (Hartree): 0.204633
Internal energy at 0 K (Hartree): -388.30493
Internal energy at 298.15 K (Hartree): -388.294842
Enthalpy at 298.15 K (Hartree): -388.293898
Free energy at 298.15 K (Hartree): -388.339835
Heat capacity at 298.15 K (cal/mol K): 37.38
Atomization energy at 0 K (kcal/mol): -2172.6576686771
Atomization energy at 298.15 K (kcal/mol): -2186.7690910691
Atomization enthalpy at 298.15 K (kcal/mol): -2199.809983107
Atomization free energy at 298.15 K (kcal/mol): -2018.5640486011