Molecule SMILES: COC1CC=C(C)C1C
Rotational constants A, B, C (GHz): 3.11415, 1.1116, 0.90514
Dipole moment mu (Debye): 0.8449
Isotropic polarizability alpha (Bohr^3): 88.49
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1392.1124
Zero-point vibrational energy (Hartree): 0.204672
Internal energy at 0 K (Hartree): -388.304492
Internal energy at 298.15 K (Hartree): -388.294404
Enthalpy at 298.15 K (Hartree): -388.293459
Free energy at 298.15 K (Hartree): -388.339347
Heat capacity at 298.15 K (cal/mol K): 37.381
Atomization energy at 0 K (kcal/mol): -2172.382819735
Atomization energy at 298.15 K (kcal/mol): -2186.4942421271
Atomization enthalpy at 298.15 K (kcal/mol): -2199.534506656
Atomization free energy at 298.15 K (kcal/mol): -2018.257824209