Molecule SMILES: OC12CC1CC2C1CO1
Rotational constants A, B, C (GHz): 3.08049, 1.24769, 1.14715
Dipole moment mu (Debye): 0.995
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1143.9434
Zero-point vibrational energy (Hartree): 0.158778
Internal energy at 0 K (Hartree): -422.964955
Internal energy at 298.15 K (Hartree): -422.956635
Enthalpy at 298.15 K (Hartree): -422.955691
Free energy at 298.15 K (Hartree): -422.997881
Heat capacity at 298.15 K (cal/mol K): 32.111
Atomization energy at 0 K (kcal/mol): -1823.329683467
Atomization energy at 298.15 K (kcal/mol): -1834.995703286
Atomization enthalpy at 298.15 K (kcal/mol): -1845.664611304
Atomization free energy at 298.15 K (kcal/mol): -1694.4801229521