Molecule SMILES: COCC1OC1C1CC1
Rotational constants A, B, C (GHz): 4.0136, 0.72271, 0.66286
Dipole moment mu (Debye): 2.6126
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 1763.2339
Zero-point vibrational energy (Hartree): 0.180518
Internal energy at 0 K (Hartree): -424.17503
Internal energy at 298.15 K (Hartree): -424.165194
Enthalpy at 298.15 K (Hartree): -424.16425
Free energy at 298.15 K (Hartree): -424.211139
Heat capacity at 298.15 K (cal/mol K): 35
Atomization energy at 0 K (kcal/mol): -1954.811016728
Atomization energy at 298.15 K (kcal/mol): -1967.302838391
Atomization enthalpy at 298.15 K (kcal/mol): -1979.157738419
Atomization free energy at 298.15 K (kcal/mol): -1814.5878555881