Molecule SMILES: Cc1cnc(=O)on1
Rotational constants A, B, C (GHz): 5.77343, 1.64247, 1.28895
Dipole moment mu (Debye): 5.7492
Isotropic polarizability alpha (Bohr^3): 59.47
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.1088
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 875.3584
Zero-point vibrational energy (Hartree): 0.083092
Internal energy at 0 K (Hartree): -414.658582
Internal energy at 298.15 K (Hartree): -414.651773
Enthalpy at 298.15 K (Hartree): -414.650828
Free energy at 298.15 K (Hartree): -414.690236
Heat capacity at 298.15 K (cal/mol K): 24.199
Atomization energy at 0 K (kcal/mol): -1238.4028166981
Atomization energy at 298.15 K (kcal/mol): -1244.795250881
Atomization enthalpy at 298.15 K (kcal/mol): -1251.313186864
Atomization free energy at 298.15 K (kcal/mol): -1157.378854618