Molecule SMILES: CC1C2COC1CO2
Rotational constants A, B, C (GHz): 3.22495, 2.17991, 2.07798
Dipole moment mu (Debye): 1.4095
Isotropic polarizability alpha (Bohr^3): 66.1
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 780.4041
Zero-point vibrational energy (Hartree): 0.1562
Internal energy at 0 K (Hartree): -384.941512
Internal energy at 298.15 K (Hartree): -384.934859
Enthalpy at 298.15 K (Hartree): -384.933915
Free energy at 298.15 K (Hartree): -384.971961
Heat capacity at 298.15 K (cal/mol K): 26.56
Atomization energy at 0 K (kcal/mol): -1712.467040928
Atomization energy at 298.15 K (kcal/mol): -1724.2899379971
Atomization enthalpy at 298.15 K (kcal/mol): -1734.366477519
Atomization free energy at 298.15 K (kcal/mol): -1591.1902590251