Molecule SMILES: CC#CC1C2CN2C1=O
Rotational constants A, B, C (GHz): 3.18204, 1.01916, 0.87696
Dipole moment mu (Debye): 3.9859
Isotropic polarizability alpha (Bohr^3): 78.14
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1352.4845
Zero-point vibrational energy (Hartree): 0.122896
Internal energy at 0 K (Hartree): -400.701622
Internal energy at 298.15 K (Hartree): -400.69283
Enthalpy at 298.15 K (Hartree): -400.691886
Free energy at 298.15 K (Hartree): -400.737084
Heat capacity at 298.15 K (cal/mol K): 30.835
Atomization energy at 0 K (kcal/mol): -1646.5001573031
Atomization energy at 298.15 K (kcal/mol): -1655.2043346421
Atomization enthalpy at 298.15 K (kcal/mol): -1664.094254645
Atomization free energy at 298.15 K (kcal/mol): -1539.2463190231