Molecule SMILES: CNc1[nH]c(cn1)OC
Rotational constants A, B, C (GHz): 4.74109, 0.92487, 0.79445
Dipole moment mu (Debye): 2.5275
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.1716
LUMO energy (Hartree): 0.0619
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1447.0678
Zero-point vibrational energy (Hartree): 0.148502
Internal energy at 0 K (Hartree): -435.284051
Internal energy at 298.15 K (Hartree): -435.27471
Enthalpy at 298.15 K (Hartree): -435.273766
Free energy at 298.15 K (Hartree): -435.31894
Heat capacity at 298.15 K (cal/mol K): 33.175
Atomization energy at 0 K (kcal/mol): -1714.086014148
Atomization energy at 298.15 K (kcal/mol): -1724.2215395161
Atomization enthalpy at 298.15 K (kcal/mol): -1734.297451529
Atomization free energy at 298.15 K (kcal/mol): -1592.485437601