Molecule SMILES: C1COCCN=COC1
Rotational constants A, B, C (GHz): 2.13158, 1.86694, 1.16452
Dipole moment mu (Debye): 2.5005
Isotropic polarizability alpha (Bohr^3): 76.88
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 1097.016
Zero-point vibrational energy (Hartree): 0.172501
Internal energy at 0 K (Hartree): -440.270863
Internal energy at 298.15 K (Hartree): -440.262629
Enthalpy at 298.15 K (Hartree): -440.261685
Free energy at 298.15 K (Hartree): -440.303474
Heat capacity at 298.15 K (cal/mol K): 31.71
Atomization energy at 0 K (kcal/mol): -1866.3429153811
Atomization energy at 298.15 K (kcal/mol): -1878.9508262091
Atomization enthalpy at 298.15 K (kcal/mol): -1890.212730232
Atomization free energy at 298.15 K (kcal/mol): -1730.302101726