Molecule SMILES: CNc1c[nH]nc1OC
Rotational constants A, B, C (GHz): 2.65494, 1.31347, 0.89265
Dipole moment mu (Debye): 1.5305
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.1771
LUMO energy (Hartree): 0.0411
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1299.7035
Zero-point vibrational energy (Hartree): 0.148221
Internal energy at 0 K (Hartree): -435.26492
Internal energy at 298.15 K (Hartree): -435.255396
Enthalpy at 298.15 K (Hartree): -435.254452
Free energy at 298.15 K (Hartree): -435.299644
Heat capacity at 298.15 K (cal/mol K): 33.6
Atomization energy at 0 K (kcal/mol): -1702.081139469
Atomization energy at 298.15 K (kcal/mol): -1712.10183069
Atomization enthalpy at 298.15 K (kcal/mol): -1722.177742703
Atomization free energy at 298.15 K (kcal/mol): -1580.377023937