Molecule SMILES: CCc1noc(=NC)o1
Rotational constants A, B, C (GHz): 6.36639, 0.86898, 0.77558
Dipole moment mu (Debye): 2.3049
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1482.2745
Zero-point vibrational energy (Hartree): 0.13417
Internal energy at 0 K (Hartree): -455.140288
Internal energy at 298.15 K (Hartree): -455.130945
Enthalpy at 298.15 K (Hartree): -455.13
Free energy at 298.15 K (Hartree): -455.17719
Heat capacity at 298.15 K (cal/mol K): 31.85
Atomization energy at 0 K (kcal/mol): -1636.144376276
Atomization energy at 298.15 K (kcal/mol): -1645.390093882
Atomization enthalpy at 298.15 K (kcal/mol): -1654.872382381
Atomization free energy at 298.15 K (kcal/mol): -1522.544539479