Molecule SMILES: Cc1c[nH]c(c1OC)O
Rotational constants A, B, C (GHz): 1.9745, 1.79594, 0.99521
Dipole moment mu (Debye): 0.9705
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.1749
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.2374
Electronic spatial extent r2 (Bohr^2): 1189.272
Zero-point vibrational energy (Hartree): 0.146278
Internal energy at 0 K (Hartree): -439.104878
Internal energy at 298.15 K (Hartree): -439.0951
Enthalpy at 298.15 K (Hartree): -439.094156
Free energy at 298.15 K (Hartree): -439.139505
Heat capacity at 298.15 K (cal/mol K): 35.105
Atomization energy at 0 K (kcal/mol): -1762.52845393
Atomization energy at 298.15 K (kcal/mol): -1772.3903853741
Atomization enthalpy at 298.15 K (kcal/mol): -1782.466297387
Atomization free energy at 298.15 K (kcal/mol): -1641.1236601911