Molecule SMILES: OC1C2C1C1=CCOC21
Rotational constants A, B, C (GHz): 4.12385, 1.22851, 1.13787
Dipole moment mu (Debye): 2.4107
Isotropic polarizability alpha (Bohr^3): 75.17
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0018
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1094.7433
Zero-point vibrational energy (Hartree): 0.136452
Internal energy at 0 K (Hartree): -421.754085
Internal energy at 298.15 K (Hartree): -421.746821
Enthalpy at 298.15 K (Hartree): -421.745877
Free energy at 298.15 K (Hartree): -421.785641
Heat capacity at 298.15 K (cal/mol K): 28.881
Atomization energy at 0 K (kcal/mol): -1691.349480551
Atomization energy at 298.15 K (kcal/mol): -1701.9010443861
Atomization enthalpy at 298.15 K (kcal/mol): -1711.383960394
Atomization free energy at 298.15 K (kcal/mol): -1575.011194478