Molecule SMILES: COCc1c(n[nH]n1)O
Rotational constants A, B, C (GHz): 3.30817, 1.08415, 0.86489
Dipole moment mu (Debye): 0.9326
Isotropic polarizability alpha (Bohr^3): 68.2
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0025
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 1313.6481
Zero-point vibrational energy (Hartree): 0.124813
Internal energy at 0 K (Hartree): -471.191478
Internal energy at 298.15 K (Hartree): -471.182715
Enthalpy at 298.15 K (Hartree): -471.181771
Free energy at 298.15 K (Hartree): -471.226125
Heat capacity at 298.15 K (cal/mol K): 30.693
Atomization energy at 0 K (kcal/mol): -1519.662390642
Atomization energy at 298.15 K (kcal/mol): -1528.382883215
Atomization enthalpy at 298.15 K (kcal/mol): -1537.2728032181
Atomization free energy at 298.15 K (kcal/mol): -1411.0248950171