Molecule SMILES: c1coc2c1C=CCN2
Rotational constants A, B, C (GHz): 3.72198, 1.61426, 1.14404
Dipole moment mu (Debye): 1.1255
Isotropic polarizability alpha (Bohr^3): 78.95
HOMO energy (Hartree): -0.1649
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.1687
Electronic spatial extent r2 (Bohr^2): 1016.2835
Zero-point vibrational energy (Hartree): 0.127635
Internal energy at 0 K (Hartree): -400.781001
Internal energy at 298.15 K (Hartree): -400.774178
Enthalpy at 298.15 K (Hartree): -400.773234
Free energy at 298.15 K (Hartree): -400.81205
Heat capacity at 298.15 K (cal/mol K): 27.4
Atomization energy at 0 K (kcal/mol): -1696.311194214
Atomization energy at 298.15 K (kcal/mol): -1706.2509367741
Atomization enthalpy at 298.15 K (kcal/mol): -1715.140856777
Atomization free energy at 298.15 K (kcal/mol): -1586.288158717