Molecule SMILES: CC1(O)COC(=N)OC1
Rotational constants A, B, C (GHz): 3.4113, 1.21412, 1.11607
Dipole moment mu (Debye): 4.7133
Isotropic polarizability alpha (Bohr^3): 69.42
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0427
HOMO-LUMO gap (Hartree): 0.2941
Electronic spatial extent r2 (Bohr^2): 1142.5159
Zero-point vibrational energy (Hartree): 0.147427
Internal energy at 0 K (Hartree): -476.233096
Internal energy at 298.15 K (Hartree): -476.224493
Enthalpy at 298.15 K (Hartree): -476.223549
Free energy at 298.15 K (Hartree): -476.266608
Heat capacity at 298.15 K (cal/mol K): 32.718
Atomization energy at 0 K (kcal/mol): -1706.3105501291
Atomization energy at 298.15 K (kcal/mol): -1716.909177139
Atomization enthalpy at 298.15 K (kcal/mol): -1726.9850891521
Atomization free energy at 298.15 K (kcal/mol): -1583.9500601831