Molecule SMILES: N#CC1=CC2C3C1CN23
Rotational constants A, B, C (GHz): 4.40555, 1.32861, 1.17831
Dipole moment mu (Debye): 3.3157
Isotropic polarizability alpha (Bohr^3): 77.41
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 1013.3664
Zero-point vibrational energy (Hartree): 0.115288
Internal energy at 0 K (Hartree): -379.639399
Internal energy at 298.15 K (Hartree): -379.632916
Enthalpy at 298.15 K (Hartree): -379.631972
Free energy at 298.15 K (Hartree): -379.67032
Heat capacity at 298.15 K (cal/mol K): 25.833
Atomization energy at 0 K (kcal/mol): -1595.5263462151
Atomization energy at 298.15 K (kcal/mol): -1604.7908890911
Atomization enthalpy at 298.15 K (kcal/mol): -1613.087813089
Atomization free energy at 298.15 K (kcal/mol): -1492.056387205