Molecule SMILES: CC1COC(=N)OCO1
Rotational constants A, B, C (GHz): 3.46527, 1.26491, 0.99354
Dipole moment mu (Debye): 3.3165
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2899
Electronic spatial extent r2 (Bohr^2): 1188.9037
Zero-point vibrational energy (Hartree): 0.148345
Internal energy at 0 K (Hartree): -476.233164
Internal energy at 298.15 K (Hartree): -476.224862
Enthalpy at 298.15 K (Hartree): -476.223918
Free energy at 298.15 K (Hartree): -476.266379
Heat capacity at 298.15 K (cal/mol K): 31.128
Atomization energy at 0 K (kcal/mol): -1706.353220741
Atomization energy at 298.15 K (kcal/mol): -1717.14072796
Atomization enthalpy at 298.15 K (kcal/mol): -1727.2166399731
Atomization free energy at 298.15 K (kcal/mol): -1583.806360622