Molecule SMILES: CCC(O)(C#C)C(N)=O
Rotational constants A, B, C (GHz): 1.78324, 1.5492, 1.2369
Dipole moment mu (Debye): 3.1299
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2536
Electronic spatial extent r2 (Bohr^2): 1150.285
Zero-point vibrational energy (Hartree): 0.143934
Internal energy at 0 K (Hartree): -439.085689
Internal energy at 298.15 K (Hartree): -439.075145
Enthalpy at 298.15 K (Hartree): -439.074201
Free energy at 298.15 K (Hartree): -439.120987
Heat capacity at 298.15 K (cal/mol K): 38.488
Atomization energy at 0 K (kcal/mol): -1750.4871837291
Atomization energy at 298.15 K (kcal/mol): -1759.8684432791
Atomization enthalpy at 298.15 K (kcal/mol): -1769.944355292
Atomization free energy at 298.15 K (kcal/mol): -1629.5034485291