Molecule SMILES: OC12CCC3CC1C23O
Rotational constants A, B, C (GHz): 2.28064, 1.86642, 1.56905
Dipole moment mu (Debye): 1.9758
Isotropic polarizability alpha (Bohr^3): 73.86
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0627
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 962.7188
Zero-point vibrational energy (Hartree): 0.16011
Internal energy at 0 K (Hartree): -422.998507
Internal energy at 298.15 K (Hartree): -422.99068
Enthalpy at 298.15 K (Hartree): -422.989736
Free energy at 298.15 K (Hartree): -423.030087
Heat capacity at 298.15 K (cal/mol K): 31.976
Atomization energy at 0 K (kcal/mol): -1844.3838654351
Atomization energy at 298.15 K (kcal/mol): -1856.359247191
Atomization enthalpy at 298.15 K (kcal/mol): -1867.028155209
Atomization free energy at 298.15 K (kcal/mol): -1714.6896778061