Molecule SMILES: N=C(C#C)N1CC(=O)C1
Rotational constants A, B, C (GHz): 3.5947, 1.06864, 0.84141
Dipole moment mu (Debye): 1.3642
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): -0.0463
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 1280.6955
Zero-point vibrational energy (Hartree): 0.110461
Internal energy at 0 K (Hartree): -416.764607
Internal energy at 298.15 K (Hartree): -416.756044
Enthalpy at 298.15 K (Hartree): -416.7551
Free energy at 298.15 K (Hartree): -416.798392
Heat capacity at 298.15 K (cal/mol K): 31.041
Atomization energy at 0 K (kcal/mol): -1537.419640324
Atomization energy at 298.15 K (kcal/mol): -1545.378336971
Atomization enthalpy at 298.15 K (kcal/mol): -1553.675260969
Atomization free energy at 298.15 K (kcal/mol): -1435.490843418