Molecule SMILES: CC#CC12CN1C=NC2
Rotational constants A, B, C (GHz): 4.36174, 0.94611, 0.86897
Dipole moment mu (Debye): 2.172
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0022
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 1373.7473
Zero-point vibrational energy (Hartree): 0.136073
Internal energy at 0 K (Hartree): -380.828464
Internal energy at 298.15 K (Hartree): -380.819942
Enthalpy at 298.15 K (Hartree): -380.818997
Free energy at 298.15 K (Hartree): -380.864092
Heat capacity at 298.15 K (cal/mol K): 30.698
Atomization energy at 0 K (kcal/mol): -1713.823715386
Atomization energy at 298.15 K (kcal/mol): -1723.5858728991
Atomization enthalpy at 298.15 K (kcal/mol): -1733.068161398
Atomization free energy at 298.15 K (kcal/mol): -1599.9364794671