Molecule SMILES: CC12CCC(O)C1C2O
Rotational constants A, B, C (GHz): 2.53449, 1.46804, 1.29531
Dipole moment mu (Debye): 2.2527
Isotropic polarizability alpha (Bohr^3): 77.7
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1104.5649
Zero-point vibrational energy (Hartree): 0.183145
Internal energy at 0 K (Hartree): -424.225689
Internal energy at 298.15 K (Hartree): -424.216863
Enthalpy at 298.15 K (Hartree): -424.215919
Free energy at 298.15 K (Hartree): -424.258458
Heat capacity at 298.15 K (cal/mol K): 34.985
Atomization energy at 0 K (kcal/mol): -1986.5999951591
Atomization energy at 298.15 K (kcal/mol): -1999.7256009121
Atomization enthalpy at 298.15 K (kcal/mol): -2011.58050094
Atomization free energy at 298.15 K (kcal/mol): -1844.2809539591