Molecule SMILES: c1c(cn[nH]1)C2COC2
Rotational constants A, B, C (GHz): 4.92417, 0.96352, 0.91302
Dipole moment mu (Debye): 3.4434
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0175
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1274.7159
Zero-point vibrational energy (Hartree): 0.139013
Internal energy at 0 K (Hartree): -417.999445
Internal energy at 298.15 K (Hartree): -417.991863
Enthalpy at 298.15 K (Hartree): -417.990919
Free energy at 298.15 K (Hartree): -418.032772
Heat capacity at 298.15 K (cal/mol K): 27.773
Atomization energy at 0 K (kcal/mol): -1684.439978952
Atomization energy at 298.15 K (kcal/mol): -1694.7913674161
Atomization enthalpy at 298.15 K (kcal/mol): -1704.274283424
Atomization free energy at 298.15 K (kcal/mol): -1568.8528211521