Molecule SMILES: C1OCC2=C1CC1OC21
Rotational constants A, B, C (GHz): 3.76899, 1.42989, 1.13348
Dipole moment mu (Debye): 2.0054
Isotropic polarizability alpha (Bohr^3): 73.16
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2305
Electronic spatial extent r2 (Bohr^2): 1054.7684
Zero-point vibrational energy (Hartree): 0.137825
Internal energy at 0 K (Hartree): -421.807699
Internal energy at 298.15 K (Hartree): -421.80074
Enthalpy at 298.15 K (Hartree): -421.799796
Free energy at 298.15 K (Hartree): -421.839192
Heat capacity at 298.15 K (cal/mol K): 27.081
Atomization energy at 0 K (kcal/mol): -1724.9927480771
Atomization energy at 298.15 K (kcal/mol): -1735.7357021571
Atomization enthalpy at 298.15 K (kcal/mol): -1745.218618165
Atomization free energy at 298.15 K (kcal/mol): -1608.6149289371