Molecule SMILES: OC1C2C1C1OC2C=C1
Rotational constants A, B, C (GHz): 3.52328, 1.46468, 1.43199
Dipole moment mu (Debye): 2.0991
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 956.4791
Zero-point vibrational energy (Hartree): 0.137642
Internal energy at 0 K (Hartree): -421.780374
Internal energy at 298.15 K (Hartree): -421.77371
Enthalpy at 298.15 K (Hartree): -421.772766
Free energy at 298.15 K (Hartree): -421.811004
Heat capacity at 298.15 K (cal/mol K): 28.077
Atomization energy at 0 K (kcal/mol): -1707.8460646521
Atomization energy at 298.15 K (kcal/mol): -1718.7741338871
Atomization enthalpy at 298.15 K (kcal/mol): -1728.257049895
Atomization free energy at 298.15 K (kcal/mol): -1590.9267052451