Molecule SMILES: COc1cncc(=O)o1
Rotational constants A, B, C (GHz): 2.9144, 1.47435, 0.98517
Dipole moment mu (Debye): 3.4978
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 1118.7021
Zero-point vibrational energy (Hartree): 0.100502
Internal energy at 0 K (Hartree): -473.862391
Internal energy at 298.15 K (Hartree): -473.85458
Enthalpy at 298.15 K (Hartree): -473.853636
Free energy at 298.15 K (Hartree): -473.895196
Heat capacity at 298.15 K (cal/mol K): 28.065
Atomization energy at 0 K (kcal/mol): -1474.3750661121
Atomization energy at 298.15 K (kcal/mol): -1481.916469274
Atomization enthalpy at 298.15 K (kcal/mol): -1489.620397267
Atomization free energy at 298.15 K (kcal/mol): -1378.312850847