Molecule SMILES: N#CC12C=CC3C1NC23
Rotational constants A, B, C (GHz): 3.13494, 1.81248, 1.31704
Dipole moment mu (Debye): 5.4841
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 926.6809
Zero-point vibrational energy (Hartree): 0.114595
Internal energy at 0 K (Hartree): -379.600907
Internal energy at 298.15 K (Hartree): -379.594427
Enthalpy at 298.15 K (Hartree): -379.593482
Free energy at 298.15 K (Hartree): -379.631619
Heat capacity at 298.15 K (cal/mol K): 26.324
Atomization energy at 0 K (kcal/mol): -1571.372269787
Atomization energy at 298.15 K (kcal/mol): -1580.6386951901
Atomization enthalpy at 298.15 K (kcal/mol): -1588.934991679
Atomization free energy at 298.15 K (kcal/mol): -1467.771161396