Molecule SMILES: C1NC1C1=NON=C1
Rotational constants A, B, C (GHz): 6.33663, 1.42105, 1.26417
Dipole moment mu (Debye): 4.2751
Isotropic polarizability alpha (Bohr^3): 59.73
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): -0.042
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 913.9467
Zero-point vibrational energy (Hartree): 0.097057
Internal energy at 0 K (Hartree): -394.709161
Internal energy at 298.15 K (Hartree): -394.702827
Enthalpy at 298.15 K (Hartree): -394.701883
Free energy at 298.15 K (Hartree): -394.74035
Heat capacity at 298.15 K (cal/mol K): 22.915
Atomization energy at 0 K (kcal/mol): -1257.870655914
Atomization energy at 298.15 K (kcal/mol): -1265.449709616
Atomization enthalpy at 298.15 K (kcal/mol): -1272.561269113
Atomization free energy at 298.15 K (kcal/mol): -1169.817338016