Molecule SMILES: CC1C2(O)CC2C1(C)O
Rotational constants A, B, C (GHz): 2.24306, 1.44441, 1.28414
Dipole moment mu (Debye): 2.3965
Isotropic polarizability alpha (Bohr^3): 78.18
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1136.613
Zero-point vibrational energy (Hartree): 0.179459
Internal energy at 0 K (Hartree): -424.197053
Internal energy at 298.15 K (Hartree): -424.18724
Enthalpy at 298.15 K (Hartree): -424.186296
Free energy at 298.15 K (Hartree): -424.230613
Heat capacity at 298.15 K (cal/mol K): 38.147
Atomization energy at 0 K (kcal/mol): -1968.6306474351
Atomization energy at 298.15 K (kcal/mol): -1981.136901805
Atomization enthalpy at 298.15 K (kcal/mol): -1992.991801833
Atomization free energy at 298.15 K (kcal/mol): -1826.807965854