Molecule SMILES: COCC1CC2OC2C1
Rotational constants A, B, C (GHz): 3.4758, 0.982, 0.94999
Dipole moment mu (Debye): 1.1968
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0935
HOMO-LUMO gap (Hartree): 0.3403
Electronic spatial extent r2 (Bohr^2): 1358.5109
Zero-point vibrational energy (Hartree): 0.183049
Internal energy at 0 K (Hartree): -424.211479
Internal energy at 298.15 K (Hartree): -424.202719
Enthalpy at 298.15 K (Hartree): -424.201775
Free energy at 298.15 K (Hartree): -424.245337
Heat capacity at 298.15 K (cal/mol K): 32.78
Atomization energy at 0 K (kcal/mol): -1977.6830922691
Atomization energy at 298.15 K (kcal/mol): -1990.8501136161
Atomization enthalpy at 298.15 K (kcal/mol): -2002.705013644
Atomization free energy at 298.15 K (kcal/mol): -1836.04740837