Molecule SMILES: CN=C1OC(C)C11CN1
Rotational constants A, B, C (GHz): 2.40464, 1.39974, 0.9934
Dipole moment mu (Debye): 1.3316
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1250.4023
Zero-point vibrational energy (Hartree): 0.158408
Internal energy at 0 K (Hartree): -419.180506
Internal energy at 298.15 K (Hartree): -419.171157
Enthalpy at 298.15 K (Hartree): -419.170213
Free energy at 298.15 K (Hartree): -419.214985
Heat capacity at 298.15 K (cal/mol K): 33.584
Atomization energy at 0 K (kcal/mol): -1797.714766087
Atomization energy at 298.15 K (kcal/mol): -1808.734451636
Atomization enthalpy at 298.15 K (kcal/mol): -1819.403359654
Atomization free energy at 298.15 K (kcal/mol): -1669.479536883