Molecule SMILES: CN=COC(C)C1CN1
Rotational constants A, B, C (GHz): 3.10641, 0.84228, 0.72154
Dipole moment mu (Debye): 2.9474
Isotropic polarizability alpha (Bohr^3): 84.08
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1645.3534
Zero-point vibrational energy (Hartree): 0.18094
Internal energy at 0 K (Hartree): -420.376261
Internal energy at 298.15 K (Hartree): -420.366034
Enthalpy at 298.15 K (Hartree): -420.36509
Free energy at 298.15 K (Hartree): -420.412342
Heat capacity at 298.15 K (cal/mol K): 36.242
Atomization energy at 0 K (kcal/mol): -1920.210170468
Atomization energy at 298.15 K (kcal/mol): -1932.456008603
Atomization enthalpy at 298.15 K (kcal/mol): -1944.310908631
Atomization free energy at 298.15 K (kcal/mol): -1779.60924891