Molecule SMILES: CC1C(O)C1C1COC1
Rotational constants A, B, C (GHz): 2.91787, 1.05698, 0.9012
Dipole moment mu (Debye): 3.2899
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1360.576
Zero-point vibrational energy (Hartree): 0.181625
Internal energy at 0 K (Hartree): -424.181247
Internal energy at 298.15 K (Hartree): -424.171592
Enthalpy at 298.15 K (Hartree): -424.170648
Free energy at 298.15 K (Hartree): -424.217022
Heat capacity at 298.15 K (cal/mol K): 34.791
Atomization energy at 0 K (kcal/mol): -1958.7122401811
Atomization energy at 298.15 K (kcal/mol): -1971.317640973
Atomization enthalpy at 298.15 K (kcal/mol): -1983.172541001
Atomization free energy at 298.15 K (kcal/mol): -1818.279491035