Molecule SMILES: COCC1(CC1)N2CC2
Rotational constants A, B, C (GHz): 3.36818, 0.99721, 0.86447
Dipole moment mu (Debye): 0.8466
Isotropic polarizability alpha (Bohr^3): 83.45
HOMO energy (Hartree): -0.221
LUMO energy (Hartree): 0.0883
HOMO-LUMO gap (Hartree): 0.3093
Electronic spatial extent r2 (Bohr^2): 1433.0647
Zero-point vibrational energy (Hartree): 0.192721
Internal energy at 0 K (Hartree): -404.28394
Internal energy at 298.15 K (Hartree): -404.27425
Enthalpy at 298.15 K (Hartree): -404.273306
Free energy at 298.15 K (Hartree): -404.318791
Heat capacity at 298.15 K (cal/mol K): 35.953
Atomization energy at 0 K (kcal/mol): -2010.882083423
Atomization energy at 298.15 K (kcal/mol): -2024.354074144
Atomization enthalpy at 298.15 K (kcal/mol): -2036.801970177
Atomization free energy at 298.15 K (kcal/mol): -1863.131951828