Molecule SMILES: CCOC(C)C(C)=NO
Rotational constants A, B, C (GHz): 2.85042, 0.79497, 0.74298
Dipole moment mu (Debye): 0.9517
Isotropic polarizability alpha (Bohr^3): 83.49
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1675.0077
Zero-point vibrational energy (Hartree): 0.189802
Internal energy at 0 K (Hartree): -441.447643
Internal energy at 298.15 K (Hartree): -441.436088
Enthalpy at 298.15 K (Hartree): -441.435144
Free energy at 298.15 K (Hartree): -441.485668
Heat capacity at 298.15 K (cal/mol K): 40.302
Atomization energy at 0 K (kcal/mol): -1976.9313364871
Atomization energy at 298.15 K (kcal/mol): -1989.2323954141
Atomization enthalpy at 298.15 K (kcal/mol): -2001.680291447
Atomization free energy at 298.15 K (kcal/mol): -1830.916894786