Molecule SMILES: CC1C(NC=O)C1C#C
Rotational constants A, B, C (GHz): 2.65092, 1.12079, 0.96453
Dipole moment mu (Debye): 3.165
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2663
Electronic spatial extent r2 (Bohr^2): 1277.0088
Zero-point vibrational energy (Hartree): 0.145653
Internal energy at 0 K (Hartree): -401.930077
Internal energy at 298.15 K (Hartree): -401.920408
Enthalpy at 298.15 K (Hartree): -401.919464
Free energy at 298.15 K (Hartree): -401.965415
Heat capacity at 298.15 K (cal/mol K): 34.799
Atomization energy at 0 K (kcal/mol): -1789.515105984
Atomization energy at 298.15 K (kcal/mol): -1799.4460634181
Atomization enthalpy at 298.15 K (kcal/mol): -1809.521975431
Atomization free energy at 298.15 K (kcal/mol): -1668.812494816