Molecule SMILES: Cn1nc(c(n1)OC)O
Rotational constants A, B, C (GHz): 2.37403, 1.50532, 0.93281
Dipole moment mu (Debye): 1.5076
Isotropic polarizability alpha (Bohr^3): 70.0
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1218.6718
Zero-point vibrational energy (Hartree): 0.124081
Internal energy at 0 K (Hartree): -471.196078
Internal energy at 298.15 K (Hartree): -471.187043
Enthalpy at 298.15 K (Hartree): -471.186099
Free energy at 298.15 K (Hartree): -471.230282
Heat capacity at 298.15 K (cal/mol K): 31.504
Atomization energy at 0 K (kcal/mol): -1522.548932042
Atomization energy at 298.15 K (kcal/mol): -1531.0987421671
Atomization enthalpy at 298.15 K (kcal/mol): -1539.98866217
Atomization free energy at 298.15 K (kcal/mol): -1413.63344993