Molecule SMILES: c1cocc-2cncc12
Rotational constants A, B, C (GHz): 4.09159, 1.61666, 1.1588
Dipole moment mu (Debye): 3.7192
Isotropic polarizability alpha (Bohr^3): 80.05
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0609
HOMO-LUMO gap (Hartree): 0.1399
Electronic spatial extent r2 (Bohr^2): 965.3268
Zero-point vibrational energy (Hartree): 0.104828
Internal energy at 0 K (Hartree): -399.590801
Internal energy at 298.15 K (Hartree): -399.584802
Enthalpy at 298.15 K (Hartree): -399.583858
Free energy at 298.15 K (Hartree): -399.621056
Heat capacity at 298.15 K (cal/mol K): 24.252
Atomization energy at 0 K (kcal/mol): -1577.3016023281
Atomization energy at 298.15 K (kcal/mol): -1585.9813068161
Atomization enthalpy at 298.15 K (kcal/mol): -1593.685234809
Atomization free energy at 298.15 K (kcal/mol): -1480.151286457