Molecule SMILES: CNc1c(cc[nH]1)OC
Rotational constants A, B, C (GHz): 2.07259, 1.5752, 0.95169
Dipole moment mu (Debye): 0.3987
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.051
HOMO-LUMO gap (Hartree): 0.2282
Electronic spatial extent r2 (Bohr^2): 1261.2821
Zero-point vibrational energy (Hartree): 0.159776
Internal energy at 0 K (Hartree): -419.214845
Internal energy at 298.15 K (Hartree): -419.205346
Enthalpy at 298.15 K (Hartree): -419.204402
Free energy at 298.15 K (Hartree): -419.249973
Heat capacity at 298.15 K (cal/mol K): 34.278
Atomization energy at 0 K (kcal/mol): -1819.2627976381
Atomization energy at 298.15 K (kcal/mol): -1830.188356837
Atomization enthalpy at 298.15 K (kcal/mol): -1840.857264855
Atomization free energy at 298.15 K (kcal/mol): -1691.434821775