Molecule SMILES: Cc1c(c[nH]c1O)CO
Rotational constants A, B, C (GHz): 3.09403, 1.15957, 0.85239
Dipole moment mu (Debye): 1.1861
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.1734
LUMO energy (Hartree): 0.0566
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 1312.5876
Zero-point vibrational energy (Hartree): 0.146127
Internal energy at 0 K (Hartree): -439.113586
Internal energy at 298.15 K (Hartree): -439.103461
Enthalpy at 298.15 K (Hartree): -439.102517
Free energy at 298.15 K (Hartree): -439.149511
Heat capacity at 298.15 K (cal/mol K): 35.589
Atomization energy at 0 K (kcal/mol): -1767.992802302
Atomization energy at 298.15 K (kcal/mol): -1777.636988123
Atomization enthalpy at 298.15 K (kcal/mol): -1787.712900136
Atomization free energy at 298.15 K (kcal/mol): -1647.4025152451