Molecule SMILES: CCC1=CCC(O)C1=O
Rotational constants A, B, C (GHz): 2.94865, 1.21132, 0.93311
Dipole moment mu (Debye): 2.9087
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.1944
Electronic spatial extent r2 (Bohr^2): 1286.9386
Zero-point vibrational energy (Hartree): 0.158792
Internal energy at 0 K (Hartree): -423.069891
Internal energy at 298.15 K (Hartree): -423.060763
Enthalpy at 298.15 K (Hartree): -423.059819
Free energy at 298.15 K (Hartree): -423.10436
Heat capacity at 298.15 K (cal/mol K): 33.492
Atomization energy at 0 K (kcal/mol): -1889.1779678911
Atomization energy at 298.15 K (kcal/mol): -1900.3369604381
Atomization enthalpy at 298.15 K (kcal/mol): -1911.005868456
Atomization free energy at 298.15 K (kcal/mol): -1761.2966537631