Molecule SMILES: C1OC2CN=COCC12
Rotational constants A, B, C (GHz): 2.45009, 1.90109, 1.4297
Dipole moment mu (Debye): 3.2933
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 959.6581
Zero-point vibrational energy (Hartree): 0.150172
Internal energy at 0 K (Hartree): -439.065551
Internal energy at 298.15 K (Hartree): -439.058172
Enthalpy at 298.15 K (Hartree): -439.057227
Free energy at 298.15 K (Hartree): -439.097556
Heat capacity at 298.15 K (cal/mol K): 28.264
Atomization energy at 0 K (kcal/mol): -1737.8504074871
Atomization energy at 298.15 K (kcal/mol): -1749.2177330221
Atomization enthalpy at 298.15 K (kcal/mol): -1759.293017526
Atomization free energy at 298.15 K (kcal/mol): -1614.80028515