Molecule SMILES: CC1=CC(CCO)CC1
Rotational constants A, B, C (GHz): 3.59732, 0.75352, 0.65392
Dipole moment mu (Debye): 1.4265
Isotropic polarizability alpha (Bohr^3): 89.72
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1770.0212
Zero-point vibrational energy (Hartree): 0.205387
Internal energy at 0 K (Hartree): -388.309092
Internal energy at 298.15 K (Hartree): -388.29897
Enthalpy at 298.15 K (Hartree): -388.298026
Free energy at 298.15 K (Hartree): -388.344702
Heat capacity at 298.15 K (cal/mol K): 37.109
Atomization energy at 0 K (kcal/mol): -2175.2693611351
Atomization energy at 298.15 K (kcal/mol): -2189.3594482211
Atomization enthalpy at 298.15 K (kcal/mol): -2202.400340259
Atomization free energy at 298.15 K (kcal/mol): -2021.6181349041