Molecule SMILES: COCC1OC2CC1C2
Rotational constants A, B, C (GHz): 4.20762, 0.94645, 0.91031
Dipole moment mu (Debye): 1.2078
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1386.8062
Zero-point vibrational energy (Hartree): 0.183334
Internal energy at 0 K (Hartree): -424.19029
Internal energy at 298.15 K (Hartree): -424.181856
Enthalpy at 298.15 K (Hartree): -424.180912
Free energy at 298.15 K (Hartree): -424.224017
Heat capacity at 298.15 K (cal/mol K): 32.019
Atomization energy at 0 K (kcal/mol): -1964.3868040681
Atomization energy at 298.15 K (kcal/mol): -1977.758393349
Atomization enthalpy at 298.15 K (kcal/mol): -1989.613293377
Atomization free energy at 298.15 K (kcal/mol): -1822.6689164901