Molecule SMILES: NC(=O)C1CC1(O)C#C
Rotational constants A, B, C (GHz): 3.27925, 1.09483, 0.98951
Dipole moment mu (Debye): 4.6027
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1217.6013
Zero-point vibrational energy (Hartree): 0.121925
Internal energy at 0 K (Hartree): -437.871231
Internal energy at 298.15 K (Hartree): -437.862093
Enthalpy at 298.15 K (Hartree): -437.861149
Free energy at 298.15 K (Hartree): -437.904966
Heat capacity at 298.15 K (cal/mol K): 34.396
Atomization energy at 0 K (kcal/mol): -1616.2554785211
Atomization energy at 298.15 K (kcal/mol): -1624.741910237
Atomization enthalpy at 298.15 K (kcal/mol): -1633.63183024
Atomization free energy at 298.15 K (kcal/mol): -1507.6619085261