Molecule SMILES: CC1C2C(=O)NC12C#C
Rotational constants A, B, C (GHz): 2.75338, 1.37056, 1.07358
Dipole moment mu (Debye): 3.4934
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0082
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1130.5181
Zero-point vibrational energy (Hartree): 0.122697
Internal energy at 0 K (Hartree): -400.710553
Internal energy at 298.15 K (Hartree): -400.702144
Enthalpy at 298.15 K (Hartree): -400.7012
Free energy at 298.15 K (Hartree): -400.743355
Heat capacity at 298.15 K (cal/mol K): 32.034
Atomization energy at 0 K (kcal/mol): -1652.1044401821
Atomization energy at 298.15 K (kcal/mol): -1661.048953468
Atomization enthalpy at 298.15 K (kcal/mol): -1669.938873471
Atomization free energy at 298.15 K (kcal/mol): -1543.1814279621