Molecule SMILES: CN=COCCOC
Rotational constants A, B, C (GHz): 3.141, 1.08867, 0.85603
Dipole moment mu (Debye): 3.2845
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1382.3492
Zero-point vibrational energy (Hartree): 0.162825
Internal energy at 0 K (Hartree): -402.179027
Internal energy at 298.15 K (Hartree): -402.169213
Enthalpy at 298.15 K (Hartree): -402.168269
Free energy at 298.15 K (Hartree): -402.21477
Heat capacity at 298.15 K (cal/mol K): 33.023
Atomization energy at 0 K (kcal/mol): -1712.5630498051
Atomization energy at 298.15 K (kcal/mol): -1723.2903161601
Atomization enthalpy at 298.15 K (kcal/mol): -1733.959851687
Atomization free energy at 298.15 K (kcal/mol): -1587.614712743