Molecule SMILES: CC1(C)C2OC2C1C=O
Rotational constants A, B, C (GHz): 2.16454, 1.54018, 1.22087
Dipole moment mu (Debye): 3.1645
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0276
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1111.8556
Zero-point vibrational energy (Hartree): 0.156421
Internal energy at 0 K (Hartree): -422.998956
Internal energy at 298.15 K (Hartree): -422.989907
Enthalpy at 298.15 K (Hartree): -422.988963
Free energy at 298.15 K (Hartree): -423.032817
Heat capacity at 298.15 K (cal/mol K): 33.808
Atomization energy at 0 K (kcal/mol): -1844.6656169761
Atomization energy at 298.15 K (kcal/mol): -1855.8741827341
Atomization enthalpy at 298.15 K (kcal/mol): -1866.5430907521
Atomization free energy at 298.15 K (kcal/mol): -1716.4027773761