Molecule SMILES: CCC1=CC(CO)CC1
Rotational constants A, B, C (GHz): 3.3649, 0.84437, 0.71992
Dipole moment mu (Debye): 1.2297
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1654.3459
Zero-point vibrational energy (Hartree): 0.20573
Internal energy at 0 K (Hartree): -388.309382
Internal energy at 298.15 K (Hartree): -388.299339
Enthalpy at 298.15 K (Hartree): -388.298395
Free energy at 298.15 K (Hartree): -388.344858
Heat capacity at 298.15 K (cal/mol K): 36.962
Atomization energy at 0 K (kcal/mol): -2175.4513387451
Atomization energy at 298.15 K (kcal/mol): -2189.5909990421
Atomization enthalpy at 298.15 K (kcal/mol): -2202.63189108
Atomization free energy at 298.15 K (kcal/mol): -2021.7160263081