Molecule SMILES: CC12CC(O)(C1)CCO2
Rotational constants A, B, C (GHz): 2.57815, 1.64835, 1.22799
Dipole moment mu (Debye): 1.1188
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0763
HOMO-LUMO gap (Hartree): 0.3141
Electronic spatial extent r2 (Bohr^2): 1085.4354
Zero-point vibrational energy (Hartree): 0.182774
Internal energy at 0 K (Hartree): -424.224087
Internal energy at 298.15 K (Hartree): -424.215726
Enthalpy at 298.15 K (Hartree): -424.214781
Free energy at 298.15 K (Hartree): -424.256114
Heat capacity at 298.15 K (cal/mol K): 34.238
Atomization energy at 0 K (kcal/mol): -1985.5947257411
Atomization energy at 298.15 K (kcal/mol): -1999.0121231791
Atomization enthalpy at 298.15 K (kcal/mol): -2010.8663956981
Atomization free energy at 298.15 K (kcal/mol): -1842.8100728631