Molecule SMILES: Cc1c([nH]nc1O)C=O
Rotational constants A, B, C (GHz): 3.25871, 1.25536, 0.91135
Dipole moment mu (Debye): 1.7303
Isotropic polarizability alpha (Bohr^3): 72.71
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1703
Electronic spatial extent r2 (Bohr^2): 1195.1267
Zero-point vibrational energy (Hartree): 0.112651
Internal energy at 0 K (Hartree): -453.988724
Internal energy at 298.15 K (Hartree): -453.980098
Enthalpy at 298.15 K (Hartree): -453.979153
Free energy at 298.15 K (Hartree): -454.022922
Heat capacity at 298.15 K (cal/mol K): 30.541
Atomization energy at 0 K (kcal/mol): -1541.379222114
Atomization energy at 298.15 K (kcal/mol): -1549.297758185
Atomization enthalpy at 298.15 K (kcal/mol): -1557.594054674
Atomization free energy at 298.15 K (kcal/mol): -1439.453562753