Molecule SMILES: CC1C2NC(=O)C12C#C
Rotational constants A, B, C (GHz): 2.223, 1.56909, 1.21866
Dipole moment mu (Debye): 3.8822
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2434
Electronic spatial extent r2 (Bohr^2): 1080.2998
Zero-point vibrational energy (Hartree): 0.122918
Internal energy at 0 K (Hartree): -400.711164
Internal energy at 298.15 K (Hartree): -400.702723
Enthalpy at 298.15 K (Hartree): -400.701779
Free energy at 298.15 K (Hartree): -400.743994
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1652.487848181
Atomization energy at 298.15 K (kcal/mol): -1661.412281179
Atomization enthalpy at 298.15 K (kcal/mol): -1670.302201182
Atomization free energy at 298.15 K (kcal/mol): -1543.582406213