Molecule SMILES: CC12CC1OC2CO
Rotational constants A, B, C (GHz): 3.70952, 1.53295, 1.31661
Dipole moment mu (Debye): 2.6717
Isotropic polarizability alpha (Bohr^3): 67.54
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 989.0384
Zero-point vibrational energy (Hartree): 0.152975
Internal energy at 0 K (Hartree): -384.894173
Internal energy at 298.15 K (Hartree): -384.886121
Enthalpy at 298.15 K (Hartree): -384.885177
Free energy at 298.15 K (Hartree): -384.926505
Heat capacity at 298.15 K (cal/mol K): 30.325
Atomization energy at 0 K (kcal/mol): -1682.7613923771
Atomization energy at 298.15 K (kcal/mol): -1693.7064043551
Atomization enthalpy at 298.15 K (kcal/mol): -1703.782943877
Atomization free energy at 298.15 K (kcal/mol): -1562.6662099211