Molecule SMILES: COc1[nH]cc(n1)CO
Rotational constants A, B, C (GHz): 4.65751, 0.92267, 0.77761
Dipole moment mu (Debye): 0.6638
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1423.7587
Zero-point vibrational energy (Hartree): 0.136028
Internal energy at 0 K (Hartree): -455.170732
Internal energy at 298.15 K (Hartree): -455.161444
Enthalpy at 298.15 K (Hartree): -455.1605
Free energy at 298.15 K (Hartree): -455.205649
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -1655.248260272
Atomization energy at 298.15 K (kcal/mol): -1664.528490873
Atomization enthalpy at 298.15 K (kcal/mol): -1674.011406881
Atomization free energy at 298.15 K (kcal/mol): -1540.40281811