Molecule SMILES: c1c2c(coc2on1)N
Rotational constants A, B, C (GHz): 3.50396, 1.62977, 1.11401
Dipole moment mu (Debye): 4.5887
Isotropic polarizability alpha (Bohr^3): 65.13
HOMO energy (Hartree): -0.2117
LUMO energy (Hartree): -0.0074
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 986.2289
Zero-point vibrational energy (Hartree): 0.091626
Internal energy at 0 K (Hartree): -452.724515
Internal energy at 298.15 K (Hartree): -452.717869
Enthalpy at 298.15 K (Hartree): -452.716925
Free energy at 298.15 K (Hartree): -452.755404
Heat capacity at 298.15 K (cal/mol K): 25.97
Atomization energy at 0 K (kcal/mol): -1375.9283166471
Atomization energy at 298.15 K (kcal/mol): -1383.31221505
Atomization enthalpy at 298.15 K (kcal/mol): -1390.423147038
Atomization free energy at 298.15 K (kcal/mol): -1285.297191777