Molecule SMILES: N#CC1=CC2CC3C1N23
Rotational constants A, B, C (GHz): 4.36484, 1.29177, 1.18151
Dipole moment mu (Debye): 4.0272
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.1814
Electronic spatial extent r2 (Bohr^2): 1028.3401
Zero-point vibrational energy (Hartree): 0.115416
Internal energy at 0 K (Hartree): -379.644692
Internal energy at 298.15 K (Hartree): -379.638202
Enthalpy at 298.15 K (Hartree): -379.637258
Free energy at 298.15 K (Hartree): -379.675634
Heat capacity at 298.15 K (cal/mol K): 25.779
Atomization energy at 0 K (kcal/mol): -1598.8477513521
Atomization energy at 298.15 K (kcal/mol): -1608.107901665
Atomization enthalpy at 298.15 K (kcal/mol): -1616.404825663
Atomization free energy at 298.15 K (kcal/mol): -1495.390970031