Molecule SMILES: N#CC1C=CC2NC12
Rotational constants A, B, C (GHz): 4.26947, 1.84334, 1.49802
Dipole moment mu (Debye): 5.2254
Isotropic polarizability alpha (Bohr^3): 66.04
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 823.2749
Zero-point vibrational energy (Hartree): 0.109472
Internal energy at 0 K (Hartree): -341.572258
Internal energy at 298.15 K (Hartree): -341.565912
Enthalpy at 298.15 K (Hartree): -341.564968
Free energy at 298.15 K (Hartree): -341.602809
Heat capacity at 298.15 K (cal/mol K): 24.343
Atomization energy at 0 K (kcal/mol): -1457.242815394
Atomization energy at 298.15 K (kcal/mol): -1465.7041467501
Atomization enthalpy at 298.15 K (kcal/mol): -1473.408702252
Atomization free energy at 298.15 K (kcal/mol): -1362.667796459