Molecule SMILES: COC1CCC=CC1
Rotational constants A, B, C (GHz): 4.19265, 1.41421, 1.13116
Dipole moment mu (Debye): 0.9274
Isotropic polarizability alpha (Bohr^3): 76.83
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1094.9181
Zero-point vibrational energy (Hartree): 0.178173
Internal energy at 0 K (Hartree): -349.014669
Internal energy at 298.15 K (Hartree): -349.006588
Enthalpy at 298.15 K (Hartree): -349.005644
Free energy at 298.15 K (Hartree): -349.047191
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -1894.7069496901
Atomization energy at 298.15 K (kcal/mol): -1907.411496904
Atomization enthalpy at 298.15 K (kcal/mol): -1918.674028436
Atomization free energy at 298.15 K (kcal/mol): -1761.616055844