Molecule SMILES: COCCC12CC1OC2
Rotational constants A, B, C (GHz): 4.99713, 0.69332, 0.66625
Dipole moment mu (Debye): 1.8937
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1736.4831
Zero-point vibrational energy (Hartree): 0.181184
Internal energy at 0 K (Hartree): -424.166167
Internal energy at 298.15 K (Hartree): -424.15673
Enthalpy at 298.15 K (Hartree): -424.155786
Free energy at 298.15 K (Hartree): -424.20139
Heat capacity at 298.15 K (cal/mol K): 34.132
Atomization energy at 0 K (kcal/mol): -1949.249404461
Atomization energy at 298.15 K (kcal/mol): -1961.991602215
Atomization enthalpy at 298.15 K (kcal/mol): -1973.846502243
Atomization free energy at 298.15 K (kcal/mol): -1808.470270347