Molecule SMILES: N#CC1CC2=CN=CN12
Rotational constants A, B, C (GHz): 4.16431, 1.25965, 1.0497
Dipole moment mu (Debye): 3.3962
Isotropic polarizability alpha (Bohr^3): 73.27
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1078.871
Zero-point vibrational energy (Hartree): 0.103746
Internal energy at 0 K (Hartree): -395.734482
Internal energy at 298.15 K (Hartree): -395.727539
Enthalpy at 298.15 K (Hartree): -395.726595
Free energy at 298.15 K (Hartree): -395.766464
Heat capacity at 298.15 K (cal/mol K): 25.618
Atomization energy at 0 K (kcal/mol): -1506.5876131181
Atomization energy at 298.15 K (kcal/mol): -1514.674321601
Atomization enthalpy at 298.15 K (kcal/mol): -1522.378249594
Atomization free energy at 298.15 K (kcal/mol): -1410.160815124