Molecule SMILES: Cc1cnc(=O)oc1N
Rotational constants A, B, C (GHz): 3.11377, 1.45076, 0.99595
Dipole moment mu (Debye): 7.4673
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): -0.0464
HOMO-LUMO gap (Hartree): 0.1762
Electronic spatial extent r2 (Bohr^2): 1123.6777
Zero-point vibrational energy (Hartree): 0.112231
Internal energy at 0 K (Hartree): -454.018492
Internal energy at 298.15 K (Hartree): -454.010003
Enthalpy at 298.15 K (Hartree): -454.009058
Free energy at 298.15 K (Hartree): -454.051547
Heat capacity at 298.15 K (cal/mol K): 31.044
Atomization energy at 0 K (kcal/mol): -1560.058910026
Atomization energy at 298.15 K (kcal/mol): -1568.06341483
Atomization enthalpy at 298.15 K (kcal/mol): -1576.359711319
Atomization free energy at 298.15 K (kcal/mol): -1457.416007878