Molecule SMILES: Cc1cnc([nH]1)OC=O
Rotational constants A, B, C (GHz): 6.64518, 0.84294, 0.7544
Dipole moment mu (Debye): 4.6624
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1435.6516
Zero-point vibrational energy (Hartree): 0.112619
Internal energy at 0 K (Hartree): -454.010356
Internal energy at 298.15 K (Hartree): -454.00189
Enthalpy at 298.15 K (Hartree): -454.000946
Free energy at 298.15 K (Hartree): -454.044415
Heat capacity at 298.15 K (cal/mol K): 29.572
Atomization energy at 0 K (kcal/mol): -1554.953496802
Atomization energy at 298.15 K (kcal/mol): -1562.972434313
Atomization enthalpy at 298.15 K (kcal/mol): -1571.269358311
Atomization free energy at 298.15 K (kcal/mol): -1452.94061369