Molecule SMILES: CC1OC2C1CCC2C
Rotational constants A, B, C (GHz): 2.93631, 1.27807, 1.04091
Dipole moment mu (Debye): 1.5846
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1268.4812
Zero-point vibrational energy (Hartree): 0.206837
Internal energy at 0 K (Hartree): -388.299502
Internal energy at 298.15 K (Hartree): -388.290605
Enthalpy at 298.15 K (Hartree): -388.289661
Free energy at 298.15 K (Hartree): -388.333259
Heat capacity at 298.15 K (cal/mol K): 34.602
Atomization energy at 0 K (kcal/mol): -2169.2515498251
Atomization energy at 298.15 K (kcal/mol): -2184.1103354361
Atomization enthalpy at 298.15 K (kcal/mol): -2197.151227474
Atomization free energy at 298.15 K (kcal/mol): -2014.437549417