Molecule SMILES: OC(C#C)C(=O)C1CN1
Rotational constants A, B, C (GHz): 2.59963, 1.23675, 0.92387
Dipole moment mu (Debye): 2.0994
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.048
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1240.8809
Zero-point vibrational energy (Hartree): 0.122191
Internal energy at 0 K (Hartree): -437.829719
Internal energy at 298.15 K (Hartree): -437.820635
Enthalpy at 298.15 K (Hartree): -437.819691
Free energy at 298.15 K (Hartree): -437.864281
Heat capacity at 298.15 K (cal/mol K): 32.753
Atomization energy at 0 K (kcal/mol): -1590.2063249131
Atomization energy at 298.15 K (kcal/mol): -1598.7266421151
Atomization enthalpy at 298.15 K (kcal/mol): -1607.616562118
Atomization free energy at 298.15 K (kcal/mol): -1482.1317048611