Molecule SMILES: C1N2CC11OCOC1C2
Rotational constants A, B, C (GHz): 3.35246, 1.77224, 1.46369
Dipole moment mu (Debye): 0.8495
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 917.8693
Zero-point vibrational energy (Hartree): 0.151069
Internal energy at 0 K (Hartree): -439.026505
Internal energy at 298.15 K (Hartree): -439.020015
Enthalpy at 298.15 K (Hartree): -439.019071
Free energy at 298.15 K (Hartree): -439.057269
Heat capacity at 298.15 K (cal/mol K): 26.753
Atomization energy at 0 K (kcal/mol): -1713.348691073
Atomization energy at 298.15 K (kcal/mol): -1725.273872109
Atomization enthalpy at 298.15 K (kcal/mol): -1735.349784122
Atomization free energy at 298.15 K (kcal/mol): -1589.519830067