Molecule SMILES: C1C2NC2C2=C1ON=C2
Rotational constants A, B, C (GHz): 4.07154, 1.55523, 1.22368
Dipole moment mu (Debye): 4.3757
Isotropic polarizability alpha (Bohr^3): 70.31
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0087
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 964.4517
Zero-point vibrational energy (Hartree): 0.116193
Internal energy at 0 K (Hartree): -416.771078
Internal energy at 298.15 K (Hartree): -416.76496
Enthalpy at 298.15 K (Hartree): -416.764016
Free energy at 298.15 K (Hartree): -416.801533
Heat capacity at 298.15 K (cal/mol K): 24.766
Atomization energy at 0 K (kcal/mol): -1541.480251063
Atomization energy at 298.15 K (kcal/mol): -1550.973207215
Atomization enthalpy at 298.15 K (kcal/mol): -1559.270131213
Atomization free energy at 298.15 K (kcal/mol): -1437.461849187