Molecule SMILES: CC1CN=COC(C)C1
Rotational constants A, B, C (GHz): 2.20449, 1.46337, 0.92754
Dipole moment mu (Debye): 2.3455
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1314.1258
Zero-point vibrational energy (Hartree): 0.19461
Internal energy at 0 K (Hartree): -404.368099
Internal energy at 298.15 K (Hartree): -404.358745
Enthalpy at 298.15 K (Hartree): -404.357801
Free energy at 298.15 K (Hartree): -404.402314
Heat capacity at 298.15 K (cal/mol K): 35.248
Atomization energy at 0 K (kcal/mol): -2063.692613354
Atomization energy at 298.15 K (kcal/mol): -2077.375447099
Atomization enthalpy at 298.15 K (kcal/mol): -2089.823343132
Atomization free energy at 298.15 K (kcal/mol): -1915.543386035