Molecule SMILES: CC(C#C)C1NCC1=O
Rotational constants A, B, C (GHz): 2.42609, 1.34982, 0.91058
Dipole moment mu (Debye): 2.7852
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1267.0125
Zero-point vibrational energy (Hartree): 0.145302
Internal energy at 0 K (Hartree): -401.906389
Internal energy at 298.15 K (Hartree): -401.89702
Enthalpy at 298.15 K (Hartree): -401.896076
Free energy at 298.15 K (Hartree): -401.940955
Heat capacity at 298.15 K (cal/mol K): 34.324
Atomization energy at 0 K (kcal/mol): -1774.650672792
Atomization energy at 298.15 K (kcal/mol): -1784.7698829261
Atomization enthalpy at 298.15 K (kcal/mol): -1794.845794939
Atomization free energy at 298.15 K (kcal/mol): -1653.463624676