Molecule SMILES: OCC1OCCC1=NO
Rotational constants A, B, C (GHz): 2.66834, 1.18476, 0.885
Dipole moment mu (Debye): 2.5691
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1289.4191
Zero-point vibrational energy (Hartree): 0.147252
Internal energy at 0 K (Hartree): -476.179274
Internal energy at 298.15 K (Hartree): -476.170351
Enthalpy at 298.15 K (Hartree): -476.169407
Free energy at 298.15 K (Hartree): -476.213438
Heat capacity at 298.15 K (cal/mol K): 32.81
Atomization energy at 0 K (kcal/mol): -1672.5367607311
Atomization energy at 298.15 K (kcal/mol): -1682.934584861
Atomization enthalpy at 298.15 K (kcal/mol): -1693.010496874
Atomization free energy at 298.15 K (kcal/mol): -1550.5854066531