Molecule SMILES: Cc1noc(=NC)n1C
Rotational constants A, B, C (GHz): 3.3279, 1.27775, 0.93959
Dipole moment mu (Debye): 3.9384
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2078
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1255.5606
Zero-point vibrational energy (Hartree): 0.146014
Internal energy at 0 K (Hartree): -435.267302
Internal energy at 298.15 K (Hartree): -435.257401
Enthalpy at 298.15 K (Hartree): -435.256456
Free energy at 298.15 K (Hartree): -435.303435
Heat capacity at 298.15 K (cal/mol K): 33.579
Atomization energy at 0 K (kcal/mol): -1703.575865907
Atomization energy at 298.15 K (kcal/mol): -1713.359986235
Atomization enthalpy at 298.15 K (kcal/mol): -1723.435270739
Atomization free energy at 298.15 K (kcal/mol): -1582.755910556