Molecule SMILES: CC1NC(=O)C(=C1)C#C
Rotational constants A, B, C (GHz): 2.9795, 1.26247, 0.93524
Dipole moment mu (Debye): 4.2846
Isotropic polarizability alpha (Bohr^3): 82.4
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0466
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1229.9957
Zero-point vibrational energy (Hartree): 0.123533
Internal energy at 0 K (Hartree): -400.77219
Internal energy at 298.15 K (Hartree): -400.763549
Enthalpy at 298.15 K (Hartree): -400.762605
Free energy at 298.15 K (Hartree): -400.805601
Heat capacity at 298.15 K (cal/mol K): 32.172
Atomization energy at 0 K (kcal/mol): -1690.782212415
Atomization energy at 298.15 K (kcal/mol): -1699.581143613
Atomization enthalpy at 298.15 K (kcal/mol): -1708.471063616
Atomization free energy at 298.15 K (kcal/mol): -1582.241353176