Molecule SMILES: O=CC1CC2C(C#C)N12
Rotational constants A, B, C (GHz): 2.20856, 1.87154, 1.26286
Dipole moment mu (Debye): 1.988
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1002.7943
Zero-point vibrational energy (Hartree): 0.122374
Internal energy at 0 K (Hartree): -400.666391
Internal energy at 298.15 K (Hartree): -400.658206
Enthalpy at 298.15 K (Hartree): -400.657262
Free energy at 298.15 K (Hartree): -400.699234
Heat capacity at 298.15 K (cal/mol K): 30.573
Atomization energy at 0 K (kcal/mol): -1624.392387724
Atomization energy at 298.15 K (kcal/mol): -1633.4774630261
Atomization enthalpy at 298.15 K (kcal/mol): -1642.367383029
Atomization free energy at 298.15 K (kcal/mol): -1515.495103373