Molecule SMILES: Cc1c(oc(n1)O)C
Rotational constants A, B, C (GHz): 3.46944, 1.85427, 1.22683
Dipole moment mu (Debye): 0.8493
Isotropic polarizability alpha (Bohr^3): 64.2
HOMO energy (Hartree): -0.209
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 955.7602
Zero-point vibrational energy (Hartree): 0.118567
Internal energy at 0 K (Hartree): -399.854497
Internal energy at 298.15 K (Hartree): -399.846661
Enthalpy at 298.15 K (Hartree): -399.845717
Free energy at 298.15 K (Hartree): -399.886521
Heat capacity at 298.15 K (cal/mol K): 28.383
Atomization energy at 0 K (kcal/mol): -1509.602793863
Atomization energy at 298.15 K (kcal/mol): -1518.017062044
Atomization enthalpy at 298.15 K (kcal/mol): -1526.314613551
Atomization free energy at 298.15 K (kcal/mol): -1409.0626743741