Molecule SMILES: Cc1c(oc(=O)cn1)O
Rotational constants A, B, C (GHz): 3.08132, 1.47098, 1.00185
Dipole moment mu (Debye): 2.8725
Isotropic polarizability alpha (Bohr^3): 71.61
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): -0.0718
HOMO-LUMO gap (Hartree): 0.1556
Electronic spatial extent r2 (Bohr^2): 1102.0534
Zero-point vibrational energy (Hartree): 0.099873
Internal energy at 0 K (Hartree): -473.880674
Internal energy at 298.15 K (Hartree): -473.872625
Enthalpy at 298.15 K (Hartree): -473.871681
Free energy at 298.15 K (Hartree): -473.913904
Heat capacity at 298.15 K (cal/mol K): 29.272
Atomization energy at 0 K (kcal/mol): -1485.8478131591
Atomization energy at 298.15 K (kcal/mol): -1493.239869179
Atomization enthalpy at 298.15 K (kcal/mol): -1500.943797172
Atomization free energy at 298.15 K (kcal/mol): -1390.052289219