Molecule SMILES: OC1C=CC=CCC1=O
Rotational constants A, B, C (GHz): 2.57156, 1.60776, 1.08134
Dipole moment mu (Debye): 2.7585
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1092.1987
Zero-point vibrational energy (Hartree): 0.136182
Internal energy at 0 K (Hartree): -421.856094
Internal energy at 298.15 K (Hartree): -421.848246
Enthalpy at 298.15 K (Hartree): -421.847302
Free energy at 298.15 K (Hartree): -421.888545
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1755.3610461321
Atomization energy at 298.15 K (kcal/mol): -1765.5461447111
Atomization enthalpy at 298.15 K (kcal/mol): -1775.029060719
Atomization free energy at 298.15 K (kcal/mol): -1639.5843806141