Molecule SMILES: CC#CC1CN1CC=O
Rotational constants A, B, C (GHz): 2.68705, 0.80903, 0.66063
Dipole moment mu (Debye): 2.9513
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2104
Electronic spatial extent r2 (Bohr^2): 1690.2301
Zero-point vibrational energy (Hartree): 0.144072
Internal energy at 0 K (Hartree): -401.897329
Internal energy at 298.15 K (Hartree): -401.887091
Enthalpy at 298.15 K (Hartree): -401.886147
Free energy at 298.15 K (Hartree): -401.935965
Heat capacity at 298.15 K (cal/mol K): 34.38
Atomization energy at 0 K (kcal/mol): -1768.9654412521
Atomization energy at 298.15 K (kcal/mol): -1778.5393460651
Atomization enthalpy at 298.15 K (kcal/mol): -1788.615258078
Atomization free energy at 298.15 K (kcal/mol): -1650.3323547661