Molecule SMILES: CC1N2C(C#C)C2C1=O
Rotational constants A, B, C (GHz): 2.1877, 1.53993, 1.44898
Dipole moment mu (Debye): 1.7131
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1020.4275
Zero-point vibrational energy (Hartree): 0.122044
Internal energy at 0 K (Hartree): -400.679438
Internal energy at 298.15 K (Hartree): -400.670988
Enthalpy at 298.15 K (Hartree): -400.670044
Free energy at 298.15 K (Hartree): -400.712429
Heat capacity at 298.15 K (cal/mol K): 31.599
Atomization energy at 0 K (kcal/mol): -1632.579497647
Atomization energy at 298.15 K (kcal/mol): -1641.4982830641
Atomization enthalpy at 298.15 K (kcal/mol): -1650.388203067
Atomization free energy at 298.15 K (kcal/mol): -1523.775084628