Molecule SMILES: CCC12CC(O)C1C2O
Rotational constants A, B, C (GHz): 2.9515, 1.17451, 1.04292
Dipole moment mu (Debye): 2.6231
Isotropic polarizability alpha (Bohr^3): 78.58
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0605
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 1256.6286
Zero-point vibrational energy (Hartree): 0.181879
Internal energy at 0 K (Hartree): -424.198041
Internal energy at 298.15 K (Hartree): -424.188758
Enthalpy at 298.15 K (Hartree): -424.187813
Free energy at 298.15 K (Hartree): -424.23178
Heat capacity at 298.15 K (cal/mol K): 35.843
Atomization energy at 0 K (kcal/mol): -1969.2506263271
Atomization energy at 298.15 K (kcal/mol): -1982.0894604671
Atomization enthalpy at 298.15 K (kcal/mol): -1993.943732986
Atomization free energy at 298.15 K (kcal/mol): -1827.5402688571