Molecule SMILES: CCC1C=CCC1=O
Rotational constants A, B, C (GHz): 3.23403, 1.6879, 1.17916
Dipole moment mu (Debye): 2.4572
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1037.3758
Zero-point vibrational energy (Hartree): 0.153468
Internal energy at 0 K (Hartree): -347.842275
Internal energy at 298.15 K (Hartree): -347.834254
Enthalpy at 298.15 K (Hartree): -347.83331
Free energy at 298.15 K (Hartree): -347.875199
Heat capacity at 298.15 K (cal/mol K): 29.586
Atomization energy at 0 K (kcal/mol): -1786.870783058
Atomization energy at 298.15 K (kcal/mol): -1797.8358753241
Atomization enthalpy at 298.15 K (kcal/mol): -1807.912414846
Atomization free energy at 298.15 K (kcal/mol): -1667.4031096021