Molecule SMILES: COCC12CC3C1OC23
Rotational constants A, B, C (GHz): 3.78544, 1.08478, 0.97381
Dipole moment mu (Debye): 1.7386
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.3106
Electronic spatial extent r2 (Bohr^2): 1272.584
Zero-point vibrational energy (Hartree): 0.158036
Internal energy at 0 K (Hartree): -422.915131
Internal energy at 298.15 K (Hartree): -422.906868
Enthalpy at 298.15 K (Hartree): -422.905924
Free energy at 298.15 K (Hartree): -422.948682
Heat capacity at 298.15 K (cal/mol K): 30.868
Atomization energy at 0 K (kcal/mol): -1792.064675051
Atomization energy at 298.15 K (kcal/mol): -1803.766462883
Atomization enthalpy at 298.15 K (kcal/mol): -1814.435370901
Atomization free energy at 298.15 K (kcal/mol): -1663.607307661