Molecule SMILES: CN1C2C3OCOC2C13
Rotational constants A, B, C (GHz): 4.11518, 1.4361, 1.24687
Dipole moment mu (Debye): 1.345
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1024.2063
Zero-point vibrational energy (Hartree): 0.149185
Internal energy at 0 K (Hartree): -438.998625
Internal energy at 298.15 K (Hartree): -438.991571
Enthalpy at 298.15 K (Hartree): -438.990627
Free energy at 298.15 K (Hartree): -439.029792
Heat capacity at 298.15 K (cal/mol K): 28.405
Atomization energy at 0 K (kcal/mol): -1695.853740153
Atomization energy at 298.15 K (kcal/mol): -1707.425006113
Atomization enthalpy at 298.15 K (kcal/mol): -1717.5009181261
Atomization free energy at 298.15 K (kcal/mol): -1572.277765274