Molecule SMILES: O=CC#CC1CCC1=O
Rotational constants A, B, C (GHz): 3.88757, 0.73358, 0.65801
Dipole moment mu (Debye): 4.116
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0647
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1639.6155
Zero-point vibrational energy (Hartree): 0.110037
Internal energy at 0 K (Hartree): -420.609255
Internal energy at 298.15 K (Hartree): -420.600275
Enthalpy at 298.15 K (Hartree): -420.59933
Free energy at 298.15 K (Hartree): -420.644999
Heat capacity at 298.15 K (cal/mol K): 30.539
Atomization energy at 0 K (kcal/mol): -1600.8099719951
Atomization energy at 298.15 K (kcal/mol): -1608.507624898
Atomization enthalpy at 298.15 K (kcal/mol): -1616.803921387
Atomization free energy at 298.15 K (kcal/mol): -1500.4706553861