Molecule SMILES: CC1C2C=CC(C#C)N12
Rotational constants A, B, C (GHz): 2.64592, 1.62804, 1.31546
Dipole moment mu (Debye): 1.5472
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1026.919
Zero-point vibrational energy (Hartree): 0.147167
Internal energy at 0 K (Hartree): -364.750428
Internal energy at 298.15 K (Hartree): -364.742286
Enthalpy at 298.15 K (Hartree): -364.741341
Free energy at 298.15 K (Hartree): -364.782675
Heat capacity at 298.15 K (cal/mol K): 32.064
Atomization energy at 0 K (kcal/mol): -1813.4595944061
Atomization energy at 298.15 K (kcal/mol): -1824.3493855921
Atomization enthalpy at 298.15 K (kcal/mol): -1834.424670096
Atomization free energy at 298.15 K (kcal/mol): -1691.0733765911