Molecule SMILES: CC12CC1COC2CO
Rotational constants A, B, C (GHz): 2.47522, 1.40877, 1.07299
Dipole moment mu (Debye): 2.6931
Isotropic polarizability alpha (Bohr^3): 77.96
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3305
Electronic spatial extent r2 (Bohr^2): 1198.306
Zero-point vibrational energy (Hartree): 0.183075
Internal energy at 0 K (Hartree): -424.221611
Internal energy at 298.15 K (Hartree): -424.212772
Enthalpy at 298.15 K (Hartree): -424.211828
Free energy at 298.15 K (Hartree): -424.254852
Heat capacity at 298.15 K (cal/mol K): 34.165
Atomization energy at 0 K (kcal/mol): -1984.0410134571
Atomization energy at 298.15 K (kcal/mol): -1997.158461593
Atomization enthalpy at 298.15 K (kcal/mol): -2009.0133616211
Atomization free energy at 298.15 K (kcal/mol): -1842.0181565051