Molecule SMILES: CN=C1NC2CC12C#N
Rotational constants A, B, C (GHz): 2.70399, 1.3387, 0.99766
Dipole moment mu (Debye): 5.8227
Isotropic polarizability alpha (Bohr^3): 78.81
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1189.4299
Zero-point vibrational energy (Hartree): 0.12447
Internal energy at 0 K (Hartree): -396.904299
Internal energy at 298.15 K (Hartree): -396.89594
Enthalpy at 298.15 K (Hartree): -396.894996
Free energy at 298.15 K (Hartree): -396.937542
Heat capacity at 298.15 K (cal/mol K): 30.56
Atomization energy at 0 K (kcal/mol): -1612.806689057
Atomization energy at 298.15 K (kcal/mol): -1621.781950284
Atomization enthalpy at 298.15 K (kcal/mol): -1630.671870287
Atomization free energy at 298.15 K (kcal/mol): -1503.80021814