Molecule SMILES: C1C2OC2C2=C1NC=N2
Rotational constants A, B, C (GHz): 4.01823, 1.59969, 1.2436
Dipole moment mu (Debye): 4.4221
Isotropic polarizability alpha (Bohr^3): 70.08
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 951.3959
Zero-point vibrational energy (Hartree): 0.11644
Internal energy at 0 K (Hartree): -416.820683
Internal energy at 298.15 K (Hartree): -416.814464
Enthalpy at 298.15 K (Hartree): -416.81352
Free energy at 298.15 K (Hartree): -416.851171
Heat capacity at 298.15 K (cal/mol K): 25.13
Atomization energy at 0 K (kcal/mol): -1572.607835008
Atomization energy at 298.15 K (kcal/mol): -1582.0374127511
Atomization enthalpy at 298.15 K (kcal/mol): -1590.334336749
Atomization free energy at 298.15 K (kcal/mol): -1468.6101409291