Molecule SMILES: CN=C1COC(C)O1
Rotational constants A, B, C (GHz): 4.17577, 1.49838, 1.22689
Dipole moment mu (Debye): 1.6331
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1018.6332
Zero-point vibrational energy (Hartree): 0.141327
Internal energy at 0 K (Hartree): -401.015967
Internal energy at 298.15 K (Hartree): -401.00756
Enthalpy at 298.15 K (Hartree): -401.006616
Free energy at 298.15 K (Hartree): -401.049714
Heat capacity at 298.15 K (cal/mol K): 29.259
Atomization energy at 0 K (kcal/mol): -1610.584052179
Atomization energy at 298.15 K (kcal/mol): -1620.417118209
Atomization enthalpy at 298.15 K (kcal/mol): -1629.900661726
Atomization free energy at 298.15 K (kcal/mol): -1497.754168925