Molecule SMILES: COCC1NC11COC1
Rotational constants A, B, C (GHz): 3.02429, 0.96942, 0.83322
Dipole moment mu (Debye): 2.1689
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1447.7041
Zero-point vibrational energy (Hartree): 0.16988
Internal energy at 0 K (Hartree): -440.214715
Internal energy at 298.15 K (Hartree): -440.205328
Enthalpy at 298.15 K (Hartree): -440.204384
Free energy at 298.15 K (Hartree): -440.25001
Heat capacity at 298.15 K (cal/mol K): 33.334
Atomization energy at 0 K (kcal/mol): -1831.1095400491
Atomization energy at 298.15 K (kcal/mol): -1842.9939330001
Atomization enthalpy at 298.15 K (kcal/mol): -1854.255837023
Atomization free energy at 298.15 K (kcal/mol): -1696.75296055