Molecule SMILES: c1nc([nH]n1)C2COC2
Rotational constants A, B, C (GHz): 4.54507, 1.15291, 1.05929
Dipole moment mu (Debye): 2.1475
Isotropic polarizability alpha (Bohr^3): 69.31
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): 0.0025
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1125.513
Zero-point vibrational energy (Hartree): 0.127894
Internal energy at 0 K (Hartree): -434.065586
Internal energy at 298.15 K (Hartree): -434.058412
Enthalpy at 298.15 K (Hartree): -434.057468
Free energy at 298.15 K (Hartree): -434.098098
Heat capacity at 298.15 K (cal/mol K): 26.265
Atomization energy at 0 K (kcal/mol): -1577.339880377
Atomization energy at 298.15 K (kcal/mol): -1587.05811226
Atomization enthalpy at 298.15 K (kcal/mol): -1595.948032263
Atomization free energy at 298.15 K (kcal/mol): -1467.618676709