Molecule SMILES: COCCC12CC(C1)O2
Rotational constants A, B, C (GHz): 4.82166, 0.74932, 0.72995
Dipole moment mu (Debye): 1.5366
Isotropic polarizability alpha (Bohr^3): 80.4
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0934
HOMO-LUMO gap (Hartree): 0.3275
Electronic spatial extent r2 (Bohr^2): 1638.3588
Zero-point vibrational energy (Hartree): 0.18116
Internal energy at 0 K (Hartree): -424.148035
Internal energy at 298.15 K (Hartree): -424.138818
Enthalpy at 298.15 K (Hartree): -424.137874
Free energy at 298.15 K (Hartree): -424.183013
Heat capacity at 298.15 K (cal/mol K): 33.777
Atomization energy at 0 K (kcal/mol): -1937.8714112731
Atomization energy at 298.15 K (kcal/mol): -1950.7516610071
Atomization enthalpy at 298.15 K (kcal/mol): -1962.606561035
Atomization free energy at 298.15 K (kcal/mol): -1796.938537454