Molecule SMILES: OC(C#C)C1CC(=O)N1
Rotational constants A, B, C (GHz): 3.34592, 1.01424, 0.82024
Dipole moment mu (Debye): 4.1359
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 1333.9313
Zero-point vibrational energy (Hartree): 0.122118
Internal energy at 0 K (Hartree): -437.863455
Internal energy at 298.15 K (Hartree): -437.854283
Enthalpy at 298.15 K (Hartree): -437.853339
Free energy at 298.15 K (Hartree): -437.898033
Heat capacity at 298.15 K (cal/mol K): 33.262
Atomization energy at 0 K (kcal/mol): -1611.3759685371
Atomization energy at 298.15 K (kcal/mol): -1619.8410649471
Atomization enthalpy at 298.15 K (kcal/mol): -1628.73098495
Atomization free energy at 298.15 K (kcal/mol): -1503.311388629