Molecule SMILES: CC1CC2(O)CCC12C
Rotational constants A, B, C (GHz): 2.14326, 1.48781, 1.3877
Dipole moment mu (Debye): 1.1239
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.322
Electronic spatial extent r2 (Bohr^2): 1145.0744
Zero-point vibrational energy (Hartree): 0.204128
Internal energy at 0 K (Hartree): -388.277362
Internal energy at 298.15 K (Hartree): -388.267582
Enthalpy at 298.15 K (Hartree): -388.266638
Free energy at 298.15 K (Hartree): -388.311372
Heat capacity at 298.15 K (cal/mol K): 37.845
Atomization energy at 0 K (kcal/mol): -2155.358500565
Atomization energy at 298.15 K (kcal/mol): -2169.6631957291
Atomization enthalpy at 298.15 K (kcal/mol): -2182.704087767
Atomization free energy at 298.15 K (kcal/mol): -2000.703259934