Molecule SMILES: COC1OCC2C1N2C
Rotational constants A, B, C (GHz): 3.39446, 1.19357, 1.14395
Dipole moment mu (Debye): 0.753
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3192
Electronic spatial extent r2 (Bohr^2): 1184.6875
Zero-point vibrational energy (Hartree): 0.170988
Internal energy at 0 K (Hartree): -440.250043
Internal energy at 298.15 K (Hartree): -440.241252
Enthalpy at 298.15 K (Hartree): -440.240308
Free energy at 298.15 K (Hartree): -440.28351
Heat capacity at 298.15 K (cal/mol K): 32.618
Atomization energy at 0 K (kcal/mol): -1853.2781780011
Atomization energy at 298.15 K (kcal/mol): -1865.536566316
Atomization enthalpy at 298.15 K (kcal/mol): -1876.7984703391
Atomization free energy at 298.15 K (kcal/mol): -1717.77451205