Molecule SMILES: CC1C2C3OC3CC12O
Rotational constants A, B, C (GHz): 2.37376, 1.76537, 1.36323
Dipole moment mu (Debye): 1.1772
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3199
Electronic spatial extent r2 (Bohr^2): 1014.7935
Zero-point vibrational energy (Hartree): 0.159116
Internal energy at 0 K (Hartree): -422.995552
Internal energy at 298.15 K (Hartree): -422.987432
Enthalpy at 298.15 K (Hartree): -422.986488
Free energy at 298.15 K (Hartree): -423.027689
Heat capacity at 298.15 K (cal/mol K): 32.235
Atomization energy at 0 K (kcal/mol): -1842.52957634
Atomization energy at 298.15 K (kcal/mol): -1854.321097959
Atomization enthalpy at 298.15 K (kcal/mol): -1864.9900059771
Atomization free energy at 298.15 K (kcal/mol): -1713.184911224