Molecule SMILES: Cc1c(c([nH]n1)OC)O
Rotational constants A, B, C (GHz): 3.08038, 1.26771, 0.95763
Dipole moment mu (Debye): 3.2305
Isotropic polarizability alpha (Bohr^3): 72.21
HOMO energy (Hartree): -0.2046
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1230.4478
Zero-point vibrational energy (Hartree): 0.134864
Internal energy at 0 K (Hartree): -455.147879
Internal energy at 298.15 K (Hartree): -455.138206
Enthalpy at 298.15 K (Hartree): -455.137262
Free energy at 298.15 K (Hartree): -455.183233
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1640.9077970951
Atomization energy at 298.15 K (kcal/mol): -1649.946436731
Atomization enthalpy at 298.15 K (kcal/mol): -1659.429352739
Atomization free energy at 298.15 K (kcal/mol): -1526.336576366