Molecule SMILES: CC(C1CO1)C1CN1C
Rotational constants A, B, C (GHz): 2.46743, 1.20461, 0.89188
Dipole moment mu (Debye): 1.0096
Isotropic polarizability alpha (Bohr^3): 82.33
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1359.3778
Zero-point vibrational energy (Hartree): 0.192557
Internal energy at 0 K (Hartree): -404.290813
Internal energy at 298.15 K (Hartree): -404.280992
Enthalpy at 298.15 K (Hartree): -404.280048
Free energy at 298.15 K (Hartree): -404.325863
Heat capacity at 298.15 K (cal/mol K): 36.23
Atomization energy at 0 K (kcal/mol): -2015.1949527801
Atomization energy at 298.15 K (kcal/mol): -2028.5847398221
Atomization enthalpy at 298.15 K (kcal/mol): -2041.032635855
Atomization free energy at 298.15 K (kcal/mol): -1867.5696954761