Molecule SMILES: CCC12CC(CC1O)O2
Rotational constants A, B, C (GHz): 2.35146, 1.59483, 1.26061
Dipole moment mu (Debye): 1.6262
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0712
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1110.0845
Zero-point vibrational energy (Hartree): 0.182647
Internal energy at 0 K (Hartree): -424.212526
Internal energy at 298.15 K (Hartree): -424.203762
Enthalpy at 298.15 K (Hartree): -424.202818
Free energy at 298.15 K (Hartree): -424.245785
Heat capacity at 298.15 K (cal/mol K): 34.116
Atomization energy at 0 K (kcal/mol): -1978.3400941921
Atomization energy at 298.15 K (kcal/mol): -1991.5046055031
Atomization enthalpy at 298.15 K (kcal/mol): -2003.359505531
Atomization free energy at 298.15 K (kcal/mol): -1836.3285324021