Molecule SMILES: CC1C=C(NC1=O)C#C
Rotational constants A, B, C (GHz): 3.5572, 1.11795, 0.88999
Dipole moment mu (Debye): 2.9841
Isotropic polarizability alpha (Bohr^3): 81.95
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1832
Electronic spatial extent r2 (Bohr^2): 1269.1781
Zero-point vibrational energy (Hartree): 0.12323
Internal energy at 0 K (Hartree): -400.769703
Internal energy at 298.15 K (Hartree): -400.761041
Enthalpy at 298.15 K (Hartree): -400.760097
Free energy at 298.15 K (Hartree): -400.803023
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1689.221597532
Atomization energy at 298.15 K (kcal/mol): -1698.007351041
Atomization enthalpy at 298.15 K (kcal/mol): -1706.897271044
Atomization free energy at 298.15 K (kcal/mol): -1580.623634974