Molecule SMILES: c1coc2c1c(co2)N
Rotational constants A, B, C (GHz): 3.46157, 1.63685, 1.11304
Dipole moment mu (Debye): 2.435
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1004.0163
Zero-point vibrational energy (Hartree): 0.103466
Internal energy at 0 K (Hartree): -436.700736
Internal energy at 298.15 K (Hartree): -436.693887
Enthalpy at 298.15 K (Hartree): -436.692943
Free energy at 298.15 K (Hartree): -436.731757
Heat capacity at 298.15 K (cal/mol K): 27.1
Atomization energy at 0 K (kcal/mol): -1509.6109514801
Atomization energy at 298.15 K (kcal/mol): -1517.756645809
Atomization enthalpy at 298.15 K (kcal/mol): -1525.460573802
Atomization free energy at 298.15 K (kcal/mol): -1412.685283831