Molecule SMILES: CNc1c(con1)OC
Rotational constants A, B, C (GHz): 2.64272, 1.31612, 0.8903
Dipole moment mu (Debye): 3.7576
Isotropic polarizability alpha (Bohr^3): 72.46
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1287.0258
Zero-point vibrational energy (Hartree): 0.135662
Internal energy at 0 K (Hartree): -455.115984
Internal energy at 298.15 K (Hartree): -455.106956
Enthalpy at 298.15 K (Hartree): -455.106011
Free energy at 298.15 K (Hartree): -455.150127
Heat capacity at 298.15 K (cal/mol K): 32.145
Atomization energy at 0 K (kcal/mol): -1620.89339754
Atomization energy at 298.15 K (kcal/mol): -1630.336780481
Atomization enthalpy at 298.15 K (kcal/mol): -1639.81906898
Atomization free energy at 298.15 K (kcal/mol): -1505.562263412