Molecule SMILES: CC12C3CC1(O)CC2O3
Rotational constants A, B, C (GHz): 2.33567, 1.8449, 1.60436
Dipole moment mu (Debye): 1.2697
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0676
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 957.4552
Zero-point vibrational energy (Hartree): 0.158587
Internal energy at 0 K (Hartree): -422.983916
Internal energy at 298.15 K (Hartree): -422.97586
Enthalpy at 298.15 K (Hartree): -422.974916
Free energy at 298.15 K (Hartree): -423.015894
Heat capacity at 298.15 K (cal/mol K): 31.958
Atomization energy at 0 K (kcal/mol): -1835.2278816161
Atomization energy at 298.15 K (kcal/mol): -1847.0595638111
Atomization enthalpy at 298.15 K (kcal/mol): -1857.728471829
Atomization free energy at 298.15 K (kcal/mol): -1705.7834425691