Molecule SMILES: CC1(O)COC1CC=O
Rotational constants A, B, C (GHz): 3.07708, 0.92851, 0.85873
Dipole moment mu (Debye): 4.6426
Isotropic polarizability alpha (Bohr^3): 72.87
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2248
Electronic spatial extent r2 (Bohr^2): 1403.3112
Zero-point vibrational energy (Hartree): 0.155764
Internal energy at 0 K (Hartree): -460.150101
Internal energy at 298.15 K (Hartree): -460.140246
Enthalpy at 298.15 K (Hartree): -460.139302
Free energy at 298.15 K (Hartree): -460.185796
Heat capacity at 298.15 K (cal/mol K): 35.073
Atomization energy at 0 K (kcal/mol): -1802.8346120181
Atomization energy at 298.15 K (kcal/mol): -1813.536778013
Atomization enthalpy at 298.15 K (kcal/mol): -1824.205686031
Atomization free energy at 298.15 K (kcal/mol): -1675.466600252