Molecule SMILES: C1C2NC2C2=C1OC=N2
Rotational constants A, B, C (GHz): 4.01575, 1.60743, 1.25158
Dipole moment mu (Debye): 2.4798
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 949.8419
Zero-point vibrational energy (Hartree): 0.116645
Internal energy at 0 K (Hartree): -416.80421
Internal energy at 298.15 K (Hartree): -416.798129
Enthalpy at 298.15 K (Hartree): -416.797185
Free energy at 298.15 K (Hartree): -416.834622
Heat capacity at 298.15 K (cal/mol K): 24.579
Atomization energy at 0 K (kcal/mol): -1562.2708792511
Atomization energy at 298.15 K (kcal/mol): -1571.7870532361
Atomization enthalpy at 298.15 K (kcal/mol): -1580.083977234
Atomization free energy at 298.15 K (kcal/mol): -1458.2254944881