Molecule SMILES: Cc1nc(on1)C=O
Rotational constants A, B, C (GHz): 7.46767, 1.32801, 1.13545
Dipole moment mu (Debye): 3.0967
Isotropic polarizability alpha (Bohr^3): 59.39
HOMO energy (Hartree): -0.2888
LUMO energy (Hartree): -0.0987
HOMO-LUMO gap (Hartree): 0.1901
Electronic spatial extent r2 (Bohr^2): 975.861
Zero-point vibrational energy (Hartree): 0.083192
Internal energy at 0 K (Hartree): -414.671612
Internal energy at 298.15 K (Hartree): -414.664582
Enthalpy at 298.15 K (Hartree): -414.663637
Free energy at 298.15 K (Hartree): -414.703282
Heat capacity at 298.15 K (cal/mol K): 24.047
Atomization energy at 0 K (kcal/mol): -1246.579258968
Atomization energy at 298.15 K (kcal/mol): -1252.833013662
Atomization enthalpy at 298.15 K (kcal/mol): -1259.350949645
Atomization free energy at 298.15 K (kcal/mol): -1165.565337032