Molecule SMILES: CN=COC(C)C1CO1
Rotational constants A, B, C (GHz): 2.53534, 1.05108, 0.82217
Dipole moment mu (Debye): 2.7695
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1469.2103
Zero-point vibrational energy (Hartree): 0.168047
Internal energy at 0 K (Hartree): -440.258133
Internal energy at 298.15 K (Hartree): -440.248057
Enthalpy at 298.15 K (Hartree): -440.247113
Free energy at 298.15 K (Hartree): -440.293804
Heat capacity at 298.15 K (cal/mol K): 35.552
Atomization energy at 0 K (kcal/mol): -1858.354725811
Atomization energy at 298.15 K (kcal/mol): -1869.806765061
Atomization enthalpy at 298.15 K (kcal/mol): -1881.068669084
Atomization free energy at 298.15 K (kcal/mol): -1724.234089696