Molecule SMILES: Cc1c(nc[nH]1)OC=O
Rotational constants A, B, C (GHz): 3.3038, 1.149, 0.8659
Dipole moment mu (Debye): 6.5287
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1261.154
Zero-point vibrational energy (Hartree): 0.112865
Internal energy at 0 K (Hartree): -454.009189
Internal energy at 298.15 K (Hartree): -454.000781
Enthalpy at 298.15 K (Hartree): -453.999836
Free energy at 298.15 K (Hartree): -454.043107
Heat capacity at 298.15 K (cal/mol K): 29.42
Atomization energy at 0 K (kcal/mol): -1554.2211937991
Atomization energy at 298.15 K (kcal/mol): -1562.276526832
Atomization enthalpy at 298.15 K (kcal/mol): -1570.572823321
Atomization free energy at 298.15 K (kcal/mol): -1452.119831918