Molecule SMILES: N=COC1C2OCOC12
Rotational constants A, B, C (GHz): 3.23437, 1.30051, 1.20591
Dipole moment mu (Debye): 3.4478
Isotropic polarizability alpha (Bohr^3): 65.9
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1063.8006
Zero-point vibrational energy (Hartree): 0.124296
Internal energy at 0 K (Hartree): -474.973195
Internal energy at 298.15 K (Hartree): -474.965299
Enthalpy at 298.15 K (Hartree): -474.964355
Free energy at 298.15 K (Hartree): -475.006572
Heat capacity at 298.15 K (cal/mol K): 28.329
Atomization energy at 0 K (kcal/mol): -1543.562953434
Atomization energy at 298.15 K (kcal/mol): -1552.828123819
Atomization enthalpy at 298.15 K (kcal/mol): -1561.718043822
Atomization free energy at 298.15 K (kcal/mol): -1434.488711545