Molecule SMILES: CC1C(O)C11COC1C
Rotational constants A, B, C (GHz): 2.50348, 1.23469, 1.10839
Dipole moment mu (Debye): 3.0152
Isotropic polarizability alpha (Bohr^3): 78.85
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1236.7951
Zero-point vibrational energy (Hartree): 0.180465
Internal energy at 0 K (Hartree): -424.190953
Internal energy at 298.15 K (Hartree): -424.181165
Enthalpy at 298.15 K (Hartree): -424.180221
Free energy at 298.15 K (Hartree): -424.225432
Heat capacity at 298.15 K (cal/mol K): 36.195
Atomization energy at 0 K (kcal/mol): -1964.8028425351
Atomization energy at 298.15 K (kcal/mol): -1977.3247846301
Atomization enthalpy at 298.15 K (kcal/mol): -1989.179684658
Atomization free energy at 298.15 K (kcal/mol): -1823.556841725