Molecule SMILES: Cc1cocnc1=O
Rotational constants A, B, C (GHz): 3.3985, 2.33434, 1.39565
Dipole moment mu (Debye): 4.5175
Isotropic polarizability alpha (Bohr^3): 61.61
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.044
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 822.5041
Zero-point vibrational energy (Hartree): 0.096539
Internal energy at 0 K (Hartree): -398.652087
Internal energy at 298.15 K (Hartree): -398.645376
Enthalpy at 298.15 K (Hartree): -398.644432
Free energy at 298.15 K (Hartree): -398.68313
Heat capacity at 298.15 K (cal/mol K): 24.438
Atomization energy at 0 K (kcal/mol): -1382.9313170871
Atomization energy at 298.15 K (kcal/mol): -1390.274427405
Atomization enthalpy at 298.15 K (kcal/mol): -1397.385986902
Atomization free energy at 298.15 K (kcal/mol): -1295.146573041