Molecule SMILES: CC#CC1NC1C=O
Rotational constants A, B, C (GHz): 3.37685, 1.14764, 0.91228
Dipole moment mu (Debye): 3.0479
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.0281
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1249.3701
Zero-point vibrational energy (Hartree): 0.116658
Internal energy at 0 K (Hartree): -362.617098
Internal energy at 298.15 K (Hartree): -362.60835
Enthalpy at 298.15 K (Hartree): -362.607406
Free energy at 298.15 K (Hartree): -362.652496
Heat capacity at 298.15 K (cal/mol K): 29.484
Atomization energy at 0 K (kcal/mol): -1497.308637535
Atomization energy at 298.15 K (kcal/mol): -1505.151245017
Atomization enthalpy at 298.15 K (kcal/mol): -1513.448796524
Atomization free energy at 298.15 K (kcal/mol): -1399.141757084