Molecule SMILES: c1coc2c1[nH]c(c2)N
Rotational constants A, B, C (GHz): 5.23763, 1.26433, 1.02213
Dipole moment mu (Debye): 2.3962
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.1699
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 1095.5213
Zero-point vibrational energy (Hartree): 0.115687
Internal energy at 0 K (Hartree): -416.839039
Internal energy at 298.15 K (Hartree): -416.831763
Enthalpy at 298.15 K (Hartree): -416.830819
Free energy at 298.15 K (Hartree): -416.8705
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1584.126390212
Atomization energy at 298.15 K (kcal/mol): -1592.8926909421
Atomization enthalpy at 298.15 K (kcal/mol): -1601.18961494
Atomization free energy at 298.15 K (kcal/mol): -1480.73926239