Molecule SMILES: c1c(c2c([nH]1)COC2)N
Rotational constants A, B, C (GHz): 3.11938, 1.51821, 1.03613
Dipole moment mu (Debye): 2.882
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.1799
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1108.1692
Zero-point vibrational energy (Hartree): 0.138687
Internal energy at 0 K (Hartree): -418.021465
Internal energy at 298.15 K (Hartree): -418.013372
Enthalpy at 298.15 K (Hartree): -418.012428
Free energy at 298.15 K (Hartree): -418.054132
Heat capacity at 298.15 K (cal/mol K): 30.367
Atomization energy at 0 K (kcal/mol): -1698.257727132
Atomization energy at 298.15 K (kcal/mol): -1708.288458497
Atomization enthalpy at 298.15 K (kcal/mol): -1717.771374505
Atomization free energy at 298.15 K (kcal/mol): -1582.256413392