Molecule SMILES: CCOCC(=NO)C
Rotational constants A, B, C (GHz): 5.68512, 0.81963, 0.77156
Dipole moment mu (Debye): 1.0087
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 1510.7112
Zero-point vibrational energy (Hartree): 0.161994
Internal energy at 0 K (Hartree): -402.156301
Internal energy at 298.15 K (Hartree): -402.146194
Enthalpy at 298.15 K (Hartree): -402.14525
Free energy at 298.15 K (Hartree): -402.192448
Heat capacity at 298.15 K (cal/mol K): 34.493
Atomization energy at 0 K (kcal/mol): -1698.3022802711
Atomization energy at 298.15 K (kcal/mol): -1708.845686489
Atomization enthalpy at 298.15 K (kcal/mol): -1719.515222016
Atomization free energy at 298.15 K (kcal/mol): -1573.607456845