Molecule SMILES: CCCC1CC=CC1=O
Rotational constants A, B, C (GHz): 3.20747, 0.99803, 0.80875
Dipole moment mu (Debye): 3.3152
Isotropic polarizability alpha (Bohr^3): 85.4
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0435
HOMO-LUMO gap (Hartree): 0.1896
Electronic spatial extent r2 (Bohr^2): 1471.9116
Zero-point vibrational energy (Hartree): 0.182617
Internal energy at 0 K (Hartree): -387.137928
Internal energy at 298.15 K (Hartree): -387.128661
Enthalpy at 298.15 K (Hartree): -387.127716
Free energy at 298.15 K (Hartree): -387.17291
Heat capacity at 298.15 K (cal/mol K): 34.089
Atomization energy at 0 K (kcal/mol): -2068.2050305731
Atomization energy at 298.15 K (kcal/mol): -2081.0545323661
Atomization enthalpy at 298.15 K (kcal/mol): -2092.908804885
Atomization free energy at 298.15 K (kcal/mol): -1927.5306904621