Molecule SMILES: CC(O)C12CN1CC2C
Rotational constants A, B, C (GHz): 2.52681, 1.28365, 1.16976
Dipole moment mu (Debye): 1.6724
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1219.7699
Zero-point vibrational energy (Hartree): 0.193649
Internal energy at 0 K (Hartree): -404.309289
Internal energy at 298.15 K (Hartree): -404.29986
Enthalpy at 298.15 K (Hartree): -404.298916
Free energy at 298.15 K (Hartree): -404.343276
Heat capacity at 298.15 K (cal/mol K): 36.37
Atomization energy at 0 K (kcal/mol): -2026.788809064
Atomization energy at 298.15 K (kcal/mol): -2040.424579634
Atomization enthalpy at 298.15 K (kcal/mol): -2052.872475667
Atomization free energy at 298.15 K (kcal/mol): -1878.496509693