Molecule SMILES: c1coc2c1c(c[nH]2)N
Rotational constants A, B, C (GHz): 3.39647, 1.62165, 1.09947
Dipole moment mu (Debye): 1.6575
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.1759
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1026.564
Zero-point vibrational energy (Hartree): 0.115038
Internal energy at 0 K (Hartree): -416.832543
Internal energy at 298.15 K (Hartree): -416.824828
Enthalpy at 298.15 K (Hartree): -416.823884
Free energy at 298.15 K (Hartree): -416.86496
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1580.050091748
Atomization energy at 298.15 K (kcal/mol): -1588.5409160271
Atomization enthalpy at 298.15 K (kcal/mol): -1596.837840025
Atomization free energy at 298.15 K (kcal/mol): -1477.26286253