Molecule SMILES: Cc1cnc(=O)oc1C
Rotational constants A, B, C (GHz): 2.97411, 1.45008, 0.98673
Dipole moment mu (Debye): 6.3635
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0709
HOMO-LUMO gap (Hartree): 0.1751
Electronic spatial extent r2 (Bohr^2): 1157.5685
Zero-point vibrational energy (Hartree): 0.123171
Internal energy at 0 K (Hartree): -437.955124
Internal energy at 298.15 K (Hartree): -437.946451
Enthalpy at 298.15 K (Hartree): -437.945507
Free energy at 298.15 K (Hartree): -437.989294
Heat capacity at 298.15 K (cal/mol K): 30.711
Atomization energy at 0 K (kcal/mol): -1668.8990910581
Atomization energy at 298.15 K (kcal/mol): -1677.6773144591
Atomization enthalpy at 298.15 K (kcal/mol): -1686.5672344621
Atomization free energy at 298.15 K (kcal/mol): -1560.578487478