Molecule SMILES: CC(O)C1(CN1)C1CC1
Rotational constants A, B, C (GHz): 2.59877, 1.35983, 1.03474
Dipole moment mu (Debye): 2.551
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1233.3547
Zero-point vibrational energy (Hartree): 0.193682
Internal energy at 0 K (Hartree): -404.308951
Internal energy at 298.15 K (Hartree): -404.299315
Enthalpy at 298.15 K (Hartree): -404.298371
Free energy at 298.15 K (Hartree): -404.343196
Heat capacity at 298.15 K (cal/mol K): 36.915
Atomization energy at 0 K (kcal/mol): -2026.576711022
Atomization energy at 298.15 K (kcal/mol): -2040.082587229
Atomization enthalpy at 298.15 K (kcal/mol): -2052.530483262
Atomization free energy at 298.15 K (kcal/mol): -1878.446308973