Molecule SMILES: OC1CCC2CC1(O)C2
Rotational constants A, B, C (GHz): 2.31735, 1.84781, 1.27578
Dipole moment mu (Debye): 2.4827
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1050.191
Zero-point vibrational energy (Hartree): 0.184399
Internal energy at 0 K (Hartree): -424.229617
Internal energy at 298.15 K (Hartree): -424.221502
Enthalpy at 298.15 K (Hartree): -424.220558
Free energy at 298.15 K (Hartree): -424.261621
Heat capacity at 298.15 K (cal/mol K): 33.451
Atomization energy at 0 K (kcal/mol): -1989.0648505111
Atomization energy at 298.15 K (kcal/mol): -2002.636615163
Atomization enthalpy at 298.15 K (kcal/mol): -2014.491515191
Atomization free energy at 298.15 K (kcal/mol): -1846.2657649261