Molecule SMILES: OC1CC2NC2(C1)C#C
Rotational constants A, B, C (GHz): 3.66719, 1.1967, 1.12029
Dipole moment mu (Debye): 2.8038
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1133.6119
Zero-point vibrational energy (Hartree): 0.148577
Internal energy at 0 K (Hartree): -401.906857
Internal energy at 298.15 K (Hartree): -401.898948
Enthalpy at 298.15 K (Hartree): -401.898004
Free energy at 298.15 K (Hartree): -401.938902
Heat capacity at 298.15 K (cal/mol K): 31.955
Atomization energy at 0 K (kcal/mol): -1774.944347004
Atomization energy at 298.15 K (kcal/mol): -1785.979720278
Atomization enthalpy at 298.15 K (kcal/mol): -1796.055632291
Atomization free energy at 298.15 K (kcal/mol): -1652.175348699