Molecule SMILES: CNc1cc(on1)C=O
Rotational constants A, B, C (GHz): 5.33572, 0.90241, 0.77929
Dipole moment mu (Debye): 5.7794
Isotropic polarizability alpha (Bohr^3): 73.89
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1574
Electronic spatial extent r2 (Bohr^2): 1394.6714
Zero-point vibrational energy (Hartree): 0.112197
Internal energy at 0 K (Hartree): -453.940045
Internal energy at 298.15 K (Hartree): -453.9316
Enthalpy at 298.15 K (Hartree): -453.930656
Free energy at 298.15 K (Hartree): -453.973788
Heat capacity at 298.15 K (cal/mol K): 29.609
Atomization energy at 0 K (kcal/mol): -1510.832711503
Atomization energy at 298.15 K (kcal/mol): -1518.864826703
Atomization enthalpy at 298.15 K (kcal/mol): -1527.161750701
Atomization free energy at 298.15 K (kcal/mol): -1408.621535547