Molecule SMILES: C#CC(=O)N1CC(C1)O
Rotational constants A, B, C (GHz): 3.44214, 1.01716, 0.82447
Dipole moment mu (Debye): 4.0056
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1338.566
Zero-point vibrational energy (Hartree): 0.122239
Internal energy at 0 K (Hartree): -437.851041
Internal energy at 298.15 K (Hartree): -437.841764
Enthalpy at 298.15 K (Hartree): -437.84082
Free energy at 298.15 K (Hartree): -437.886732
Heat capacity at 298.15 K (cal/mol K): 32.441
Atomization energy at 0 K (kcal/mol): -1603.5860718111
Atomization energy at 298.15 K (kcal/mol): -1611.985279776
Atomization enthalpy at 298.15 K (kcal/mol): -1620.875199779
Atomization free energy at 298.15 K (kcal/mol): -1496.21990942