Molecule SMILES: COc1cncc(=O)[nH]1
Rotational constants A, B, C (GHz): 2.93364, 1.39269, 0.95014
Dipole moment mu (Debye): 5.1509
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): -0.0468
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1163.9774
Zero-point vibrational energy (Hartree): 0.113767
Internal energy at 0 K (Hartree): -453.990133
Internal energy at 298.15 K (Hartree): -453.982357
Enthalpy at 298.15 K (Hartree): -453.981412
Free energy at 298.15 K (Hartree): -454.022804
Heat capacity at 298.15 K (cal/mol K): 28.722
Atomization energy at 0 K (kcal/mol): -1542.2633822951
Atomization energy at 298.15 K (kcal/mol): -1550.7153010161
Atomization enthalpy at 298.15 K (kcal/mol): -1559.011597505
Atomization free energy at 298.15 K (kcal/mol): -1439.379516691