Molecule SMILES: C#CC1C=C2CN3C1C23
Rotational constants A, B, C (GHz): 3.90429, 1.35635, 1.3027
Dipole moment mu (Debye): 0.4364
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 1004.2277
Zero-point vibrational energy (Hartree): 0.123949
Internal energy at 0 K (Hartree): -363.445248
Internal energy at 298.15 K (Hartree): -363.438158
Enthalpy at 298.15 K (Hartree): -363.437214
Free energy at 298.15 K (Hartree): -363.476651
Heat capacity at 298.15 K (cal/mol K): 28.6
Atomization energy at 0 K (kcal/mol): -1622.2990177001
Atomization energy at 298.15 K (kcal/mol): -1632.0718428661
Atomization enthalpy at 298.15 K (kcal/mol): -1640.961762869
Atomization free energy at 298.15 K (kcal/mol): -1512.7541440611