Molecule SMILES: CC1OC1C1C2CC1C2
Rotational constants A, B, C (GHz): 3.62248, 1.15445, 1.06202
Dipole moment mu (Debye): 1.6191
Isotropic polarizability alpha (Bohr^3): 82.95
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.092
HOMO-LUMO gap (Hartree): 0.3501
Electronic spatial extent r2 (Bohr^2): 1231.2678
Zero-point vibrational energy (Hartree): 0.183054
Internal energy at 0 K (Hartree): -387.017192
Internal energy at 298.15 K (Hartree): -387.009003
Enthalpy at 298.15 K (Hartree): -387.008059
Free energy at 298.15 K (Hartree): -387.050432
Heat capacity at 298.15 K (cal/mol K): 31.886
Atomization energy at 0 K (kcal/mol): -1992.4421039491
Atomization energy at 298.15 K (kcal/mol): -2005.968060444
Atomization enthalpy at 298.15 K (kcal/mol): -2017.822960472
Atomization free energy at 298.15 K (kcal/mol): -1850.67464316