Molecule SMILES: CC12C3CC1C(O)CC23
Rotational constants A, B, C (GHz): 2.36188, 1.70308, 1.45395
Dipole moment mu (Debye): 1.7307
Isotropic polarizability alpha (Bohr^3): 80.95
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1034.8642
Zero-point vibrational energy (Hartree): 0.18396
Internal energy at 0 K (Hartree): -387.077669
Internal energy at 298.15 K (Hartree): -387.069549
Enthalpy at 298.15 K (Hartree): -387.068605
Free energy at 298.15 K (Hartree): -387.109807
Heat capacity at 298.15 K (cal/mol K): 32.784
Atomization energy at 0 K (kcal/mol): -2030.3919657421
Atomization energy at 298.15 K (kcal/mol): -2043.9612203581
Atomization enthalpy at 298.15 K (kcal/mol): -2055.816120386
Atomization free energy at 298.15 K (kcal/mol): -1887.9329900351