Molecule SMILES: C#CC(=O)N1CC=CC1
Rotational constants A, B, C (GHz): 3.38885, 1.26024, 0.92918
Dipole moment mu (Debye): 3.9928
Isotropic polarizability alpha (Bohr^3): 78.21
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): -0.0243
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1197.7571
Zero-point vibrational energy (Hartree): 0.123993
Internal energy at 0 K (Hartree): -400.746562
Internal energy at 298.15 K (Hartree): -400.738211
Enthalpy at 298.15 K (Hartree): -400.737267
Free energy at 298.15 K (Hartree): -400.780109
Heat capacity at 298.15 K (cal/mol K): 30.425
Atomization energy at 0 K (kcal/mol): -1674.700411763
Atomization energy at 298.15 K (kcal/mol): -1683.681320571
Atomization enthalpy at 298.15 K (kcal/mol): -1692.571240574
Atomization free energy at 298.15 K (kcal/mol): -1566.244893748