Molecule SMILES: OC1CC=C2COC12
Rotational constants A, B, C (GHz): 3.43844, 2.24475, 1.65737
Dipole moment mu (Debye): 2.532
Isotropic polarizability alpha (Bohr^3): 66.62
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 800.5655
Zero-point vibrational energy (Hartree): 0.131059
Internal energy at 0 K (Hartree): -383.691229
Internal energy at 298.15 K (Hartree): -383.684357
Enthalpy at 298.15 K (Hartree): -383.683413
Free energy at 298.15 K (Hartree): -383.72209
Heat capacity at 298.15 K (cal/mol K): 26.48
Atomization energy at 0 K (kcal/mol): -1555.7548257951
Atomization energy at 298.15 K (kcal/mol): -1565.663192905
Atomization enthalpy at 298.15 K (kcal/mol): -1574.553740417
Atomization free energy at 298.15 K (kcal/mol): -1448.1075393721