Molecule SMILES: Cc1c(occ1CO)C
Rotational constants A, B, C (GHz): 3.07841, 1.15792, 0.85482
Dipole moment mu (Debye): 2.12
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2015
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1350.4618
Zero-point vibrational energy (Hartree): 0.157584
Internal energy at 0 K (Hartree): -423.061617
Internal energy at 298.15 K (Hartree): -423.05171
Enthalpy at 298.15 K (Hartree): -423.050766
Free energy at 298.15 K (Hartree): -423.096947
Heat capacity at 298.15 K (cal/mol K): 34.955
Atomization energy at 0 K (kcal/mol): -1883.9859584251
Atomization energy at 298.15 K (kcal/mol): -1894.6561214611
Atomization enthalpy at 298.15 K (kcal/mol): -1905.3250294791
Atomization free energy at 298.15 K (kcal/mol): -1756.6449295461