Molecule SMILES: CC(C)(O)COC=N
Rotational constants A, B, C (GHz): 3.93286, 1.18276, 1.17304
Dipole moment mu (Debye): 2.3719
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1132.8366
Zero-point vibrational energy (Hartree): 0.162823
Internal energy at 0 K (Hartree): -402.203044
Internal energy at 298.15 K (Hartree): -402.193496
Enthalpy at 298.15 K (Hartree): -402.192552
Free energy at 298.15 K (Hartree): -402.237368
Heat capacity at 298.15 K (cal/mol K): 34.584
Atomization energy at 0 K (kcal/mol): -1727.633933458
Atomization energy at 298.15 K (kcal/mol): -1738.528117207
Atomization enthalpy at 298.15 K (kcal/mol): -1749.197652734
Atomization free energy at 298.15 K (kcal/mol): -1601.795161125