Molecule SMILES: O=CC#CC1NCC1=O
Rotational constants A, B, C (GHz): 4.00448, 0.73183, 0.65468
Dipole moment mu (Debye): 4.4635
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1957
Electronic spatial extent r2 (Bohr^2): 1624.7664
Zero-point vibrational energy (Hartree): 0.098613
Internal energy at 0 K (Hartree): -436.64233
Internal energy at 298.15 K (Hartree): -436.633534
Enthalpy at 298.15 K (Hartree): -436.63259
Free energy at 298.15 K (Hartree): -436.677653
Heat capacity at 298.15 K (cal/mol K): 29.772
Atomization energy at 0 K (kcal/mol): -1472.9606608261
Atomization energy at 298.15 K (kcal/mol): -1479.8845951321
Atomization enthalpy at 298.15 K (kcal/mol): -1487.588523125
Atomization free energy at 298.15 K (kcal/mol): -1378.734536895