Molecule SMILES: CC#CC1COC1=N
Rotational constants A, B, C (GHz): 4.4009, 1.12548, 0.96221
Dipole moment mu (Debye): 2.5272
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2747
Electronic spatial extent r2 (Bohr^2): 1208.3044
Zero-point vibrational energy (Hartree): 0.117919
Internal energy at 0 K (Hartree): -362.634154
Internal energy at 298.15 K (Hartree): -362.625784
Enthalpy at 298.15 K (Hartree): -362.62484
Free energy at 298.15 K (Hartree): -362.670511
Heat capacity at 298.15 K (cal/mol K): 28.407
Atomization energy at 0 K (kcal/mol): -1508.0114310391
Atomization energy at 298.15 K (kcal/mol): -1516.0912369231
Atomization enthalpy at 298.15 K (kcal/mol): -1524.38878843
Atomization free energy at 298.15 K (kcal/mol): -1410.446331719