Molecule SMILES: CC(CO)C1CC2CN12
Rotational constants A, B, C (GHz): 3.05499, 1.072, 0.88777
Dipole moment mu (Debye): 0.3764
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 1370.5831
Zero-point vibrational energy (Hartree): 0.193934
Internal energy at 0 K (Hartree): -404.29613
Internal energy at 298.15 K (Hartree): -404.286642
Enthalpy at 298.15 K (Hartree): -404.285697
Free energy at 298.15 K (Hartree): -404.330532
Heat capacity at 298.15 K (cal/mol K): 35.702
Atomization energy at 0 K (kcal/mol): -2018.5314181331
Atomization energy at 298.15 K (kcal/mol): -2032.130165672
Atomization enthalpy at 298.15 K (kcal/mol): -2044.577434196
Atomization free energy at 298.15 K (kcal/mol): -1870.499534997