Molecule SMILES: CCCC1(CCC1)C=O
Rotational constants A, B, C (GHz): 2.47137, 1.02773, 0.85738
Dipole moment mu (Debye): 2.6302
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1487.6913
Zero-point vibrational energy (Hartree): 0.204078
Internal energy at 0 K (Hartree): -388.298243
Internal energy at 298.15 K (Hartree): -388.287966
Enthalpy at 298.15 K (Hartree): -388.287022
Free energy at 298.15 K (Hartree): -388.334646
Heat capacity at 298.15 K (cal/mol K): 37.108
Atomization energy at 0 K (kcal/mol): -2168.4615159941
Atomization energy at 298.15 K (kcal/mol): -2182.4543391851
Atomization enthalpy at 298.15 K (kcal/mol): -2195.495231223
Atomization free energy at 298.15 K (kcal/mol): -2015.3079044001