Molecule SMILES: OC12CC1(OC2)C1CC1
Rotational constants A, B, C (GHz): 3.00039, 1.26526, 1.17368
Dipole moment mu (Debye): 1.9529
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2918
Electronic spatial extent r2 (Bohr^2): 1147.6193
Zero-point vibrational energy (Hartree): 0.158289
Internal energy at 0 K (Hartree): -422.96178
Internal energy at 298.15 K (Hartree): -422.953334
Enthalpy at 298.15 K (Hartree): -422.95239
Free energy at 298.15 K (Hartree): -422.994932
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1821.337342392
Atomization energy at 298.15 K (kcal/mol): -1832.924296077
Atomization enthalpy at 298.15 K (kcal/mol): -1843.593204095
Atomization free energy at 298.15 K (kcal/mol): -1692.629598911