Molecule SMILES: CC12NC1COC2C#C
Rotational constants A, B, C (GHz): 2.4318, 1.63553, 1.1966
Dipole moment mu (Debye): 3.2189
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.039
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1081.0186
Zero-point vibrational energy (Hartree): 0.146924
Internal energy at 0 K (Hartree): -401.889316
Internal energy at 298.15 K (Hartree): -401.880864
Enthalpy at 298.15 K (Hartree): -401.87992
Free energy at 298.15 K (Hartree): -401.922137
Heat capacity at 298.15 K (cal/mol K): 32.446
Atomization energy at 0 K (kcal/mol): -1763.937211635
Atomization energy at 298.15 K (kcal/mol): -1774.631847522
Atomization enthalpy at 298.15 K (kcal/mol): -1784.707759535
Atomization free energy at 298.15 K (kcal/mol): -1641.655160314