Molecule SMILES: c1ncn(n1)C2COC2
Rotational constants A, B, C (GHz): 5.02292, 1.0474, 0.99313
Dipole moment mu (Debye): 1.6751
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2651
Electronic spatial extent r2 (Bohr^2): 1183.0866
Zero-point vibrational energy (Hartree): 0.127182
Internal energy at 0 K (Hartree): -434.057705
Internal energy at 298.15 K (Hartree): -434.050347
Enthalpy at 298.15 K (Hartree): -434.049403
Free energy at 298.15 K (Hartree): -434.091397
Heat capacity at 298.15 K (cal/mol K): 26.07
Atomization energy at 0 K (kcal/mol): -1572.394481948
Atomization energy at 298.15 K (kcal/mol): -1581.9972521751
Atomization enthalpy at 298.15 K (kcal/mol): -1590.887172178
Atomization free energy at 298.15 K (kcal/mol): -1463.4137389