Molecule SMILES: CC1NC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.58128, 2.13153, 1.30634
Dipole moment mu (Debye): 3.8206
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 926.2977
Zero-point vibrational energy (Hartree): 0.117416
Internal energy at 0 K (Hartree): -362.653675
Internal energy at 298.15 K (Hartree): -362.645586
Enthalpy at 298.15 K (Hartree): -362.644641
Free energy at 298.15 K (Hartree): -362.686243
Heat capacity at 298.15 K (cal/mol K): 29.579
Atomization energy at 0 K (kcal/mol): -1520.261034228
Atomization energy at 298.15 K (kcal/mol): -1528.517170141
Atomization enthalpy at 298.15 K (kcal/mol): -1536.814094139
Atomization free energy at 298.15 K (kcal/mol): -1420.318303307