Molecule SMILES: CC(C#C)N1CCC1=O
Rotational constants A, B, C (GHz): 2.42015, 1.30626, 1.0643
Dipole moment mu (Debye): 3.2274
Isotropic polarizability alpha (Bohr^3): 79.1
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1205.7297
Zero-point vibrational energy (Hartree): 0.146079
Internal energy at 0 K (Hartree): -401.935543
Internal energy at 298.15 K (Hartree): -401.926212
Enthalpy at 298.15 K (Hartree): -401.925267
Free energy at 298.15 K (Hartree): -401.97054
Heat capacity at 298.15 K (cal/mol K): 33.763
Atomization energy at 0 K (kcal/mol): -1792.945070178
Atomization energy at 298.15 K (kcal/mol): -1803.0881256541
Atomization enthalpy at 298.15 K (kcal/mol): -1813.163410158
Atomization free energy at 298.15 K (kcal/mol): -1672.0284784411