Molecule SMILES: C#CC1CC2N=COC12
Rotational constants A, B, C (GHz): 2.91683, 1.59112, 1.31506
Dipole moment mu (Debye): 1.4252
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 986.7025
Zero-point vibrational energy (Hartree): 0.125283
Internal energy at 0 K (Hartree): -400.713634
Internal energy at 298.15 K (Hartree): -400.706246
Enthalpy at 298.15 K (Hartree): -400.705302
Free energy at 298.15 K (Hartree): -400.746071
Heat capacity at 298.15 K (cal/mol K): 28.329
Atomization energy at 0 K (kcal/mol): -1654.0377954111
Atomization energy at 298.15 K (kcal/mol): -1663.6229953861
Atomization enthalpy at 298.15 K (kcal/mol): -1672.512915389
Atomization free energy at 298.15 K (kcal/mol): -1544.885742406