Molecule SMILES: CC1=CCC(O)CC1
Rotational constants A, B, C (GHz): 4.47939, 1.36175, 1.0985
Dipole moment mu (Debye): 1.266
Isotropic polarizability alpha (Bohr^3): 77.49
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 1110.8757
Zero-point vibrational energy (Hartree): 0.177836
Internal energy at 0 K (Hartree): -349.031285
Internal energy at 298.15 K (Hartree): -349.023064
Enthalpy at 298.15 K (Hartree): -349.02212
Free energy at 298.15 K (Hartree): -349.063445
Heat capacity at 298.15 K (cal/mol K): 31.788
Atomization energy at 0 K (kcal/mol): -1905.1336392341
Atomization energy at 298.15 K (kcal/mol): -1917.750335188
Atomization enthalpy at 298.15 K (kcal/mol): -1929.01286672
Atomization free energy at 298.15 K (kcal/mol): -1771.8155871301