Molecule SMILES: C1COC2(CC2)C=C1
Rotational constants A, B, C (GHz): 4.12623, 1.83424, 1.47066
Dipole moment mu (Debye): 1.0046
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 897.98
Zero-point vibrational energy (Hartree): 0.155232
Internal energy at 0 K (Hartree): -347.798445
Internal energy at 298.15 K (Hartree): -347.791503
Enthalpy at 298.15 K (Hartree): -347.790559
Free energy at 298.15 K (Hartree): -347.82931
Heat capacity at 298.15 K (cal/mol K): 27.879
Atomization energy at 0 K (kcal/mol): -1759.3670635881
Atomization energy at 298.15 K (kcal/mol): -1771.009238065
Atomization enthalpy at 298.15 K (kcal/mol): -1781.085777587
Atomization free energy at 298.15 K (kcal/mol): -1638.6073491011