Molecule SMILES: C1C2OC2C2=C1N=CN2
Rotational constants A, B, C (GHz): 4.02256, 1.59682, 1.24303
Dipole moment mu (Debye): 3.2968
Isotropic polarizability alpha (Bohr^3): 70.35
HOMO energy (Hartree): -0.2143
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 951.4091
Zero-point vibrational energy (Hartree): 0.116403
Internal energy at 0 K (Hartree): -416.820579
Internal energy at 298.15 K (Hartree): -416.814351
Enthalpy at 298.15 K (Hartree): -416.813407
Free energy at 298.15 K (Hartree): -416.85108
Heat capacity at 298.15 K (cal/mol K): 25.178
Atomization energy at 0 K (kcal/mol): -1572.5425740721
Atomization energy at 298.15 K (kcal/mol): -1581.966504234
Atomization enthalpy at 298.15 K (kcal/mol): -1590.263428232
Atomization free energy at 298.15 K (kcal/mol): -1468.5530376101