Molecule SMILES: CC(C#C)C1CCC1=O
Rotational constants A, B, C (GHz): 2.42735, 1.3173, 0.90103
Dipole moment mu (Debye): 2.9961
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1297.8828
Zero-point vibrational energy (Hartree): 0.156475
Internal energy at 0 K (Hartree): -385.86728
Internal energy at 298.15 K (Hartree): -385.857718
Enthalpy at 298.15 K (Hartree): -385.856773
Free energy at 298.15 K (Hartree): -385.902147
Heat capacity at 298.15 K (cal/mol K): 35.141
Atomization energy at 0 K (kcal/mol): -1898.7135946551
Atomization energy at 298.15 K (kcal/mol): -1909.6008758051
Atomization enthalpy at 298.15 K (kcal/mol): -1920.269156314
Atomization free energy at 298.15 K (kcal/mol): -1771.3380527811