Molecule SMILES: CC12C(O)C1OC2(C)C
Rotational constants A, B, C (GHz): 2.14961, 1.66007, 1.35894
Dipole moment mu (Debye): 1.9019
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): 0.0713
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 1090.7166
Zero-point vibrational energy (Hartree): 0.180024
Internal energy at 0 K (Hartree): -424.193336
Internal energy at 298.15 K (Hartree): -424.183864
Enthalpy at 298.15 K (Hartree): -424.18292
Free energy at 298.15 K (Hartree): -424.226512
Heat capacity at 298.15 K (cal/mol K): 36.997
Atomization energy at 0 K (kcal/mol): -1966.298196482
Atomization energy at 298.15 K (kcal/mol): -1979.0184314211
Atomization enthalpy at 298.15 K (kcal/mol): -1990.8733314491
Atomization free energy at 298.15 K (kcal/mol): -1824.234551445