Molecule SMILES: CN=c1c(cocn1)N
Rotational constants A, B, C (GHz): 2.63273, 1.59279, 0.99954
Dipole moment mu (Debye): 2.1443
Isotropic polarizability alpha (Bohr^3): 80
HOMO energy (Hartree): -0.202
LUMO energy (Hartree): -0.0224
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1138.5566
Zero-point vibrational energy (Hartree): 0.125622
Internal energy at 0 K (Hartree): -434.091759
Internal energy at 298.15 K (Hartree): -434.083533
Enthalpy at 298.15 K (Hartree): -434.082588
Free energy at 298.15 K (Hartree): -434.12467
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1593.763673434
Atomization energy at 298.15 K (kcal/mol): -1602.821765849
Atomization enthalpy at 298.15 K (kcal/mol): -1611.711058343
Atomization free energy at 298.15 K (kcal/mol): -1484.292845857