Molecule SMILES: Cc1c([nH]c(n1)O)C=O
Rotational constants A, B, C (GHz): 2.37161, 1.45846, 0.90816
Dipole moment mu (Debye): 2.4913
Isotropic polarizability alpha (Bohr^3): 74.01
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1204.8502
Zero-point vibrational energy (Hartree): 0.113138
Internal energy at 0 K (Hartree): -454.01908
Internal energy at 298.15 K (Hartree): -454.010787
Enthalpy at 298.15 K (Hartree): -454.009843
Free energy at 298.15 K (Hartree): -454.052179
Heat capacity at 298.15 K (cal/mol K): 30.153
Atomization energy at 0 K (kcal/mol): -1560.427885318
Atomization energy at 298.15 K (kcal/mol): -1568.555381886
Atomization enthalpy at 298.15 K (kcal/mol): -1576.852305884
Atomization free energy at 298.15 K (kcal/mol): -1457.8125935661