Molecule SMILES: N#CC12C=CC3CN1C23
Rotational constants A, B, C (GHz): 3.85867, 1.53727, 1.28212
Dipole moment mu (Debye): 5.4298
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 956.4064
Zero-point vibrational energy (Hartree): 0.11461
Internal energy at 0 K (Hartree): -379.631558
Internal energy at 298.15 K (Hartree): -379.62503
Enthalpy at 298.15 K (Hartree): -379.624086
Free energy at 298.15 K (Hartree): -379.6623
Heat capacity at 298.15 K (cal/mol K): 26.35
Atomization energy at 0 K (kcal/mol): -1590.606048146
Atomization energy at 298.15 K (kcal/mol): -1599.842353117
Atomization enthalpy at 298.15 K (kcal/mol): -1608.139277115
Atomization free energy at 298.15 K (kcal/mol): -1487.0237650251