Molecule SMILES: CC1OC1C1=CNN=N1
Rotational constants A, B, C (GHz): 3.89646, 1.08334, 1.04388
Dipole moment mu (Debye): 3.2436
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0063
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1180.8245
Zero-point vibrational energy (Hartree): 0.125278
Internal energy at 0 K (Hartree): -434.047312
Internal energy at 298.15 K (Hartree): -434.039508
Enthalpy at 298.15 K (Hartree): -434.038563
Free energy at 298.15 K (Hartree): -434.080358
Heat capacity at 298.15 K (cal/mol K): 28.649
Atomization energy at 0 K (kcal/mol): -1565.872780911
Atomization energy at 298.15 K (kcal/mol): -1575.1956821241
Atomization enthalpy at 298.15 K (kcal/mol): -1584.084974618
Atomization free energy at 298.15 K (kcal/mol): -1456.486667049