Molecule SMILES: CNc1[nH]nc(n1)OC
Rotational constants A, B, C (GHz): 6.46222, 0.89031, 0.79344
Dipole moment mu (Debye): 3.8286
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1432.2284
Zero-point vibrational energy (Hartree): 0.137135
Internal energy at 0 K (Hartree): -451.342785
Internal energy at 298.15 K (Hartree): -451.333608
Enthalpy at 298.15 K (Hartree): -451.332664
Free energy at 298.15 K (Hartree): -451.376931
Heat capacity at 298.15 K (cal/mol K): 32.191
Atomization energy at 0 K (kcal/mol): -1602.33795641
Atomization energy at 298.15 K (kcal/mol): -1611.687213001
Atomization enthalpy at 298.15 K (kcal/mol): -1621.170129009
Atomization free energy at 298.15 K (kcal/mol): -1486.648514643