Molecule SMILES: CCc1ccoc1CO
Rotational constants A, B, C (GHz): 1.78215, 1.64482, 0.95007
Dipole moment mu (Debye): 1.3062
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 1272.617
Zero-point vibrational energy (Hartree): 0.159173
Internal energy at 0 K (Hartree): -423.055773
Internal energy at 298.15 K (Hartree): -423.046505
Enthalpy at 298.15 K (Hartree): -423.045561
Free energy at 298.15 K (Hartree): -423.0908
Heat capacity at 298.15 K (cal/mol K): 33.513
Atomization energy at 0 K (kcal/mol): -1880.3187958291
Atomization energy at 298.15 K (kcal/mol): -1891.3899371161
Atomization enthalpy at 298.15 K (kcal/mol): -1902.0588451341
Atomization free energy at 298.15 K (kcal/mol): -1752.7876317231