Molecule SMILES: OCC12CC1OC(=N)O2
Rotational constants A, B, C (GHz): 3.26894, 1.30295, 1.05169
Dipole moment mu (Debye): 3.0937
Isotropic polarizability alpha (Bohr^3): 65.95
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0472
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1122.601
Zero-point vibrational energy (Hartree): 0.124203
Internal energy at 0 K (Hartree): -475.012974
Internal energy at 298.15 K (Hartree): -475.005088
Enthalpy at 298.15 K (Hartree): -475.004144
Free energy at 298.15 K (Hartree): -475.045826
Heat capacity at 298.15 K (cal/mol K): 29.768
Atomization energy at 0 K (kcal/mol): -1568.5246339451
Atomization energy at 298.15 K (kcal/mol): -1577.79607942
Atomization enthalpy at 298.15 K (kcal/mol): -1586.685999423
Atomization free energy at 298.15 K (kcal/mol): -1459.120949831