Molecule SMILES: CC1NC(=O)CC1C#C
Rotational constants A, B, C (GHz): 3.08569, 1.20178, 0.95895
Dipole moment mu (Debye): 3.4871
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1224.3994
Zero-point vibrational energy (Hartree): 0.147519
Internal energy at 0 K (Hartree): -401.968582
Internal energy at 298.15 K (Hartree): -401.959792
Enthalpy at 298.15 K (Hartree): -401.958848
Free energy at 298.15 K (Hartree): -402.001998
Heat capacity at 298.15 K (cal/mol K): 33.398
Atomization energy at 0 K (kcal/mol): -1813.6773400291
Atomization energy at 298.15 K (kcal/mol): -1824.159877874
Atomization enthalpy at 298.15 K (kcal/mol): -1834.235789887
Atomization free energy at 298.15 K (kcal/mol): -1691.768656563