Molecule SMILES: CC1C(C)N1C(=N)C#N
Rotational constants A, B, C (GHz): 2.47143, 1.39759, 1.05106
Dipole moment mu (Debye): 3.4332
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1178.4664
Zero-point vibrational energy (Hartree): 0.146541
Internal energy at 0 K (Hartree): -398.121051
Internal energy at 298.15 K (Hartree): -398.111517
Enthalpy at 298.15 K (Hartree): -398.110573
Free energy at 298.15 K (Hartree): -398.155521
Heat capacity at 298.15 K (cal/mol K): 34.22
Atomization energy at 0 K (kcal/mol): -1748.4778999111
Atomization energy at 298.15 K (kcal/mol): -1758.492943551
Atomization enthalpy at 298.15 K (kcal/mol): -1768.568855564
Atomization free energy at 298.15 K (kcal/mol): -1626.8704207651