Molecule SMILES: CN=C(CC#N)OC
Rotational constants A, B, C (GHz): 2.8563, 1.48072, 1.11226
Dipole moment mu (Debye): 3.5126
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1088.4273
Zero-point vibrational energy (Hartree): 0.128857
Internal energy at 0 K (Hartree): -379.933924
Internal energy at 298.15 K (Hartree): -379.92476
Enthalpy at 298.15 K (Hartree): -379.923816
Free energy at 298.15 K (Hartree): -379.968863
Heat capacity at 298.15 K (cal/mol K): 30.842
Atomization energy at 0 K (kcal/mol): -1547.173012711
Atomization energy at 298.15 K (kcal/mol): -1555.6425016841
Atomization enthalpy at 298.15 K (kcal/mol): -1564.533049196
Atomization free energy at 298.15 K (kcal/mol): -1441.724517824