Molecule SMILES: C1CN2C1C21COC1
Rotational constants A, B, C (GHz): 4.99353, 1.62214, 1.52636
Dipole moment mu (Debye): 2.2675
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 875.5635
Zero-point vibrational energy (Hartree): 0.143299
Internal energy at 0 K (Hartree): -363.784492
Internal energy at 298.15 K (Hartree): -363.777709
Enthalpy at 298.15 K (Hartree): -363.776765
Free energy at 298.15 K (Hartree): -363.815511
Heat capacity at 298.15 K (cal/mol K): 25.946
Atomization energy at 0 K (kcal/mol): -1602.007259167
Atomization energy at 298.15 K (kcal/mol): -1612.8600273221
Atomization enthalpy at 298.15 K (kcal/mol): -1622.343570839
Atomization free energy at 298.15 K (kcal/mol): -1487.721555033