Molecule SMILES: CC12CC1N=C(N2)C#N
Rotational constants A, B, C (GHz): 4.08392, 1.16128, 1.00589
Dipole moment mu (Debye): 5.4423
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1170.0978
Zero-point vibrational energy (Hartree): 0.125003
Internal energy at 0 K (Hartree): -396.940122
Internal energy at 298.15 K (Hartree): -396.93216
Enthalpy at 298.15 K (Hartree): -396.931215
Free energy at 298.15 K (Hartree): -396.972402
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1635.285943964
Atomization energy at 298.15 K (kcal/mol): -1644.5103262641
Atomization enthalpy at 298.15 K (kcal/mol): -1653.399618758
Atomization free energy at 298.15 K (kcal/mol): -1525.67518188