Molecule SMILES: CC#CC1C2NC1C2=O
Rotational constants A, B, C (GHz): 6.61843, 0.78012, 0.76433
Dipole moment mu (Debye): 2.2269
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 1494.6537
Zero-point vibrational energy (Hartree): 0.12336
Internal energy at 0 K (Hartree): -400.662711
Internal energy at 298.15 K (Hartree): -400.654116
Enthalpy at 298.15 K (Hartree): -400.653172
Free energy at 298.15 K (Hartree): -400.697802
Heat capacity at 298.15 K (cal/mol K): 30.422
Atomization energy at 0 K (kcal/mol): -1622.083154604
Atomization energy at 298.15 K (kcal/mol): -1630.910951216
Atomization enthalpy at 298.15 K (kcal/mol): -1639.800871219
Atomization free energy at 298.15 K (kcal/mol): -1514.5965104851