Molecule SMILES: CNc1cocc1OC
Rotational constants A, B, C (GHz): 2.51101, 1.33002, 0.88221
Dipole moment mu (Debye): 1.6315
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.1863
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1310.3923
Zero-point vibrational energy (Hartree): 0.147554
Internal energy at 0 K (Hartree): -439.083802
Internal energy at 298.15 K (Hartree): -439.074704
Enthalpy at 298.15 K (Hartree): -439.07376
Free energy at 298.15 K (Hartree): -439.117882
Heat capacity at 298.15 K (cal/mol K): 33.127
Atomization energy at 0 K (kcal/mol): -1749.303074246
Atomization energy at 298.15 K (kcal/mol): -1759.59171181
Atomization enthalpy at 298.15 K (kcal/mol): -1769.667623823
Atomization free energy at 298.15 K (kcal/mol): -1627.555033084