Molecule SMILES: C1C2C3OCOCC3N12
Rotational constants A, B, C (GHz): 2.97756, 1.77954, 1.47616
Dipole moment mu (Debye): 1.3305
Isotropic polarizability alpha (Bohr^3): 69.86
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.31
Electronic spatial extent r2 (Bohr^2): 930.1207
Zero-point vibrational energy (Hartree): 0.150688
Internal energy at 0 K (Hartree): -439.027857
Internal energy at 298.15 K (Hartree): -439.02107
Enthalpy at 298.15 K (Hartree): -439.020126
Free energy at 298.15 K (Hartree): -439.058964
Heat capacity at 298.15 K (cal/mol K): 27.371
Atomization energy at 0 K (kcal/mol): -1714.1970832411
Atomization energy at 298.15 K (kcal/mol): -1725.935894104
Atomization enthalpy at 298.15 K (kcal/mol): -1736.011806117
Atomization free energy at 298.15 K (kcal/mol): -1590.583457822