Molecule SMILES: CCOc1cocc1N
Rotational constants A, B, C (GHz): 3.16923, 1.07807, 0.81347
Dipole moment mu (Debye): 1.9232
Isotropic polarizability alpha (Bohr^3): 75.37
HOMO energy (Hartree): -0.1909
LUMO energy (Hartree): 0.0377
HOMO-LUMO gap (Hartree): 0.2286
Electronic spatial extent r2 (Bohr^2): 1396.2847
Zero-point vibrational energy (Hartree): 0.147525
Internal energy at 0 K (Hartree): -439.095617
Internal energy at 298.15 K (Hartree): -439.086476
Enthalpy at 298.15 K (Hartree): -439.085531
Free energy at 298.15 K (Hartree): -439.129877
Heat capacity at 298.15 K (cal/mol K): 33.514
Atomization energy at 0 K (kcal/mol): -1756.7170930811
Atomization energy at 298.15 K (kcal/mol): -1766.9787477581
Atomization enthalpy at 298.15 K (kcal/mol): -1777.054032262
Atomization free energy at 298.15 K (kcal/mol): -1635.082003539