Molecule SMILES: CCCC12CC(O)C1O2
Rotational constants A, B, C (GHz): 4.89367, 0.78836, 0.76228
Dipole moment mu (Debye): 2.2257
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1584.1738
Zero-point vibrational energy (Hartree): 0.18109
Internal energy at 0 K (Hartree): -424.196657
Internal energy at 298.15 K (Hartree): -424.18723
Enthalpy at 298.15 K (Hartree): -424.186286
Free energy at 298.15 K (Hartree): -424.231414
Heat capacity at 298.15 K (cal/mol K): 35.223
Atomization energy at 0 K (kcal/mol): -1968.3821538711
Atomization energy at 298.15 K (kcal/mol): -1981.1306267151
Atomization enthalpy at 298.15 K (kcal/mol): -1992.985526743
Atomization free energy at 298.15 K (kcal/mol): -1827.310600563