Molecule SMILES: COC1CC=CC(C)C1
Rotational constants A, B, C (GHz): 3.10132, 1.04262, 0.82887
Dipole moment mu (Debye): 0.9621
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1468.7068
Zero-point vibrational energy (Hartree): 0.206083
Internal energy at 0 K (Hartree): -388.304632
Internal energy at 298.15 K (Hartree): -388.29511
Enthalpy at 298.15 K (Hartree): -388.294165
Free energy at 298.15 K (Hartree): -388.338979
Heat capacity at 298.15 K (cal/mol K): 36.062
Atomization energy at 0 K (kcal/mol): -2172.4706709951
Atomization energy at 298.15 K (kcal/mol): -2186.9372634811
Atomization enthalpy at 298.15 K (kcal/mol): -2199.97752801
Atomization free energy at 298.15 K (kcal/mol): -2018.0269008971