Molecule SMILES: N#CC12NC3C1C=CC23
Rotational constants A, B, C (GHz): 2.91594, 1.74379, 1.39139
Dipole moment mu (Debye): 4.3097
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 927.5766
Zero-point vibrational energy (Hartree): 0.114809
Internal energy at 0 K (Hartree): -379.601859
Internal energy at 298.15 K (Hartree): -379.595353
Enthalpy at 298.15 K (Hartree): -379.594408
Free energy at 298.15 K (Hartree): -379.632705
Heat capacity at 298.15 K (cal/mol K): 26.239
Atomization energy at 0 K (kcal/mol): -1571.969658355
Atomization energy at 298.15 K (kcal/mol): -1581.219768524
Atomization enthalpy at 298.15 K (kcal/mol): -1589.516065013
Atomization free energy at 298.15 K (kcal/mol): -1468.45263617