Molecule SMILES: CC(CCO)OC(C)=N
Rotational constants A, B, C (GHz): 2.41605, 0.8686, 0.7172
Dipole moment mu (Debye): 2.0569
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.2878
Electronic spatial extent r2 (Bohr^2): 1661.5517
Zero-point vibrational energy (Hartree): 0.191477
Internal energy at 0 K (Hartree): -441.499784
Internal energy at 298.15 K (Hartree): -441.488578
Enthalpy at 298.15 K (Hartree): -441.487634
Free energy at 298.15 K (Hartree): -441.53697
Heat capacity at 298.15 K (cal/mol K): 39.393
Atomization energy at 0 K (kcal/mol): -2009.6502832561
Atomization energy at 298.15 K (kcal/mol): -2022.1703428241
Atomization enthalpy at 298.15 K (kcal/mol): -2034.6182388571
Atomization free energy at 298.15 K (kcal/mol): -1863.109361504