Molecule SMILES: CC12NC1(CC2=O)C#C
Rotational constants A, B, C (GHz): 2.88799, 1.34504, 1.12299
Dipole moment mu (Debye): 3.2477
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0265
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1107.7302
Zero-point vibrational energy (Hartree): 0.121754
Internal energy at 0 K (Hartree): -400.69372
Internal energy at 298.15 K (Hartree): -400.685024
Enthalpy at 298.15 K (Hartree): -400.68408
Free energy at 298.15 K (Hartree): -400.726984
Heat capacity at 298.15 K (cal/mol K): 32.566
Atomization energy at 0 K (kcal/mol): -1641.541581185
Atomization energy at 298.15 K (kcal/mol): -1650.3059993881
Atomization enthalpy at 298.15 K (kcal/mol): -1659.195919391
Atomization free energy at 298.15 K (kcal/mol): -1532.9084781231