Molecule SMILES: COCC12COC1CN2
Rotational constants A, B, C (GHz): 3.53149, 1.04982, 0.92791
Dipole moment mu (Debye): 1.2725
Isotropic polarizability alpha (Bohr^3): 75.79
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 1331.2678
Zero-point vibrational energy (Hartree): 0.170717
Internal energy at 0 K (Hartree): -440.218035
Internal energy at 298.15 K (Hartree): -440.209123
Enthalpy at 298.15 K (Hartree): -440.208178
Free energy at 298.15 K (Hartree): -440.252324
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1833.1928699291
Atomization energy at 298.15 K (kcal/mol): -1845.3753296551
Atomization enthalpy at 298.15 K (kcal/mol): -1856.636606169
Atomization free energy at 298.15 K (kcal/mol): -1698.205016376