Molecule SMILES: c1c(nc[nH]1)C2COC2
Rotational constants A, B, C (GHz): 4.91089, 0.98363, 0.93066
Dipole moment mu (Debye): 3.9924
Isotropic polarizability alpha (Bohr^3): 73.88
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0234
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1260.7072
Zero-point vibrational energy (Hartree): 0.138686
Internal energy at 0 K (Hartree): -418.01866
Internal energy at 298.15 K (Hartree): -418.010988
Enthalpy at 298.15 K (Hartree): -418.010044
Free energy at 298.15 K (Hartree): -418.052787
Heat capacity at 298.15 K (cal/mol K): 27.94
Atomization energy at 0 K (kcal/mol): -1696.4975643871
Atomization energy at 298.15 K (kcal/mol): -1706.7924770411
Atomization enthalpy at 298.15 K (kcal/mol): -1716.275393049
Atomization free energy at 298.15 K (kcal/mol): -1581.4124137871