Molecule SMILES: CCC1CC1C#CC=O
Rotational constants A, B, C (GHz): 3.44374, 0.67148, 0.59349
Dipole moment mu (Debye): 4.6458
Isotropic polarizability alpha (Bohr^3): 91.75
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2037
Electronic spatial extent r2 (Bohr^2): 1869.8186
Zero-point vibrational energy (Hartree): 0.157135
Internal energy at 0 K (Hartree): -385.864503
Internal energy at 298.15 K (Hartree): -385.854501
Enthalpy at 298.15 K (Hartree): -385.853557
Free energy at 298.15 K (Hartree): -385.900865
Heat capacity at 298.15 K (cal/mol K): 34.805
Atomization energy at 0 K (kcal/mol): -1896.9710021621
Atomization energy at 298.15 K (kcal/mol): -1907.5821793521
Atomization enthalpy at 298.15 K (kcal/mol): -1918.25108737
Atomization free energy at 298.15 K (kcal/mol): -1770.5335862431