Molecule SMILES: CCC1=CCC(O)C1
Rotational constants A, B, C (GHz): 4.20378, 1.24719, 1.124
Dipole moment mu (Debye): 1.711
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1146.7718
Zero-point vibrational energy (Hartree): 0.177326
Internal energy at 0 K (Hartree): -349.025043
Internal energy at 298.15 K (Hartree): -349.016581
Enthalpy at 298.15 K (Hartree): -349.015637
Free energy at 298.15 K (Hartree): -349.058153
Heat capacity at 298.15 K (cal/mol K): 31.921
Atomization energy at 0 K (kcal/mol): -1901.216728056
Atomization energy at 298.15 K (kcal/mol): -1913.682194341
Atomization enthalpy at 298.15 K (kcal/mol): -1924.944725873
Atomization free energy at 298.15 K (kcal/mol): -1768.4948095021