Molecule SMILES: CC1C2C(=N)OC12C#C
Rotational constants A, B, C (GHz): 2.60466, 1.44534, 1.09783
Dipole moment mu (Debye): 2.5531
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1122.2756
Zero-point vibrational energy (Hartree): 0.122287
Internal energy at 0 K (Hartree): -400.688381
Internal energy at 298.15 K (Hartree): -400.679948
Enthalpy at 298.15 K (Hartree): -400.679004
Free energy at 298.15 K (Hartree): -400.721323
Heat capacity at 298.15 K (cal/mol K): 31.915
Atomization energy at 0 K (kcal/mol): -1638.191310634
Atomization energy at 298.15 K (kcal/mol): -1647.1207637041
Atomization enthalpy at 298.15 K (kcal/mol): -1656.010683707
Atomization free energy at 298.15 K (kcal/mol): -1529.356149674