Molecule SMILES: OCC1C2OC1C2=NO
Rotational constants A, B, C (GHz): 3.9186, 0.92713, 0.85499
Dipole moment mu (Debye): 0.5174
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0042
HOMO-LUMO gap (Hartree): 0.2557
Electronic spatial extent r2 (Bohr^2): 1341.8947
Zero-point vibrational energy (Hartree): 0.122269
Internal energy at 0 K (Hartree): -474.876162
Internal energy at 298.15 K (Hartree): -474.867612
Enthalpy at 298.15 K (Hartree): -474.866668
Free energy at 298.15 K (Hartree): -474.909761
Heat capacity at 298.15 K (cal/mol K): 31.511
Atomization energy at 0 K (kcal/mol): -1482.6738726371
Atomization energy at 298.15 K (kcal/mol): -1491.528652136
Atomization enthalpy at 298.15 K (kcal/mol): -1500.418572139
Atomization free energy at 298.15 K (kcal/mol): -1373.7389377461