Molecule SMILES: CNc1c(cn[nH]1)OC
Rotational constants A, B, C (GHz): 2.31682, 1.41877, 0.92831
Dipole moment mu (Debye): 2.1763
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.032
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 1271.4714
Zero-point vibrational energy (Hartree): 0.148708
Internal energy at 0 K (Hartree): -435.256614
Internal energy at 298.15 K (Hartree): -435.24727
Enthalpy at 298.15 K (Hartree): -435.246326
Free energy at 298.15 K (Hartree): -435.292003
Heat capacity at 298.15 K (cal/mol K): 32.828
Atomization energy at 0 K (kcal/mol): -1696.8690497151
Atomization energy at 298.15 K (kcal/mol): -1707.002692556
Atomization enthalpy at 298.15 K (kcal/mol): -1717.078604569
Atomization free energy at 298.15 K (kcal/mol): -1575.582227668