Molecule SMILES: COCC1(CN1)C1CC1
Rotational constants A, B, C (GHz): 3.38681, 0.97671, 0.84822
Dipole moment mu (Debye): 2.3935
Isotropic polarizability alpha (Bohr^3): 83.03
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3167
Electronic spatial extent r2 (Bohr^2): 1454.6765
Zero-point vibrational energy (Hartree): 0.193814
Internal energy at 0 K (Hartree): -404.297258
Internal energy at 298.15 K (Hartree): -404.287537
Enthalpy at 298.15 K (Hartree): -404.286593
Free energy at 298.15 K (Hartree): -404.332434
Heat capacity at 298.15 K (cal/mol K): 35.715
Atomization energy at 0 K (kcal/mol): -2019.2392482851
Atomization energy at 298.15 K (kcal/mol): -2032.691786227
Atomization enthalpy at 298.15 K (kcal/mol): -2045.13968226
Atomization free energy at 298.15 K (kcal/mol): -1871.693057115