Molecule SMILES: CC1C2NC2C1C#N
Rotational constants A, B, C (GHz): 3.13294, 2.00037, 1.55145
Dipole moment mu (Debye): 5.3941
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 856.9511
Zero-point vibrational energy (Hartree): 0.131414
Internal energy at 0 K (Hartree): -342.754519
Internal energy at 298.15 K (Hartree): -342.747177
Enthalpy at 298.15 K (Hartree): -342.746233
Free energy at 298.15 K (Hartree): -342.786057
Heat capacity at 298.15 K (cal/mol K): 27.553
Atomization energy at 0 K (kcal/mol): -1571.270613329
Atomization energy at 298.15 K (kcal/mol): -1580.8840512091
Atomization enthalpy at 298.15 K (kcal/mol): -1589.774598721
Atomization free energy at 298.15 K (kcal/mol): -1463.943984005