Molecule SMILES: CC1=CN=C(N)C(=N)O1
Rotational constants A, B, C (GHz): 3.21075, 1.44068, 1.00089
Dipole moment mu (Debye): 0.9013
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.1966
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.1614
Electronic spatial extent r2 (Bohr^2): 1144.1199
Zero-point vibrational energy (Hartree): 0.125144
Internal energy at 0 K (Hartree): -434.113968
Internal energy at 298.15 K (Hartree): -434.10564
Enthalpy at 298.15 K (Hartree): -434.104696
Free energy at 298.15 K (Hartree): -434.14663
Heat capacity at 298.15 K (cal/mol K): 31.523
Atomization energy at 0 K (kcal/mol): -1607.700020815
Atomization energy at 298.15 K (kcal/mol): -1616.694107312
Atomization enthalpy at 298.15 K (kcal/mol): -1625.584027315
Atomization free energy at 298.15 K (kcal/mol): -1498.072943497