Molecule SMILES: CC12CCC(CO)C1O2
Rotational constants A, B, C (GHz): 3.9343, 1.02971, 0.9113
Dipole moment mu (Debye): 0.9389
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3304
Electronic spatial extent r2 (Bohr^2): 1340.2673
Zero-point vibrational energy (Hartree): 0.182291
Internal energy at 0 K (Hartree): -424.22761
Internal energy at 298.15 K (Hartree): -424.218483
Enthalpy at 298.15 K (Hartree): -424.217539
Free energy at 298.15 K (Hartree): -424.261307
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -1987.8054399481
Atomization energy at 298.15 K (kcal/mol): -2000.7421654921
Atomization enthalpy at 298.15 K (kcal/mol): -2012.59706552
Atomization free energy at 298.15 K (kcal/mol): -1846.0687271001