Molecule SMILES: CNc1nc([nH]n1)OC
Rotational constants A, B, C (GHz): 4.89679, 0.96001, 0.81279
Dipole moment mu (Debye): 1.6001
Isotropic polarizability alpha (Bohr^3): 71.96
HOMO energy (Hartree): -0.1941
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2426
Electronic spatial extent r2 (Bohr^2): 1396.8068
Zero-point vibrational energy (Hartree): 0.137168
Internal energy at 0 K (Hartree): -451.3455
Internal energy at 298.15 K (Hartree): -451.336272
Enthalpy at 298.15 K (Hartree): -451.335328
Free energy at 298.15 K (Hartree): -451.379819
Heat capacity at 298.15 K (cal/mol K): 32.237
Atomization energy at 0 K (kcal/mol): -1604.041643345
Atomization energy at 298.15 K (kcal/mol): -1613.358896977
Atomization enthalpy at 298.15 K (kcal/mol): -1622.841812985
Atomization free energy at 298.15 K (kcal/mol): -1488.460760635