Molecule SMILES: COCC1COC1=N
Rotational constants A, B, C (GHz): 3.59541, 1.50375, 1.12386
Dipole moment mu (Debye): 1.9151
Isotropic polarizability alpha (Bohr^3): 65.84
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1044.4146
Zero-point vibrational energy (Hartree): 0.141901
Internal energy at 0 K (Hartree): -400.979918
Internal energy at 298.15 K (Hartree): -400.971673
Enthalpy at 298.15 K (Hartree): -400.970729
Free energy at 298.15 K (Hartree): -401.013292
Heat capacity at 298.15 K (cal/mol K): 29.009
Atomization energy at 0 K (kcal/mol): -1587.9629802381
Atomization energy at 298.15 K (kcal/mol): -1597.8977027261
Atomization enthalpy at 298.15 K (kcal/mol): -1607.381246243
Atomization free energy at 298.15 K (kcal/mol): -1474.899036127