Molecule SMILES: CC(C)C(=O)CC1CN1
Rotational constants A, B, C (GHz): 2.79571, 0.9946, 0.85875
Dipole moment mu (Debye): 2.5579
Isotropic polarizability alpha (Bohr^3): 82.82
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1458.6768
Zero-point vibrational energy (Hartree): 0.192774
Internal energy at 0 K (Hartree): -404.343017
Internal energy at 298.15 K (Hartree): -404.332655
Enthalpy at 298.15 K (Hartree): -404.331711
Free energy at 298.15 K (Hartree): -404.379556
Heat capacity at 298.15 K (cal/mol K): 37.193
Atomization energy at 0 K (kcal/mol): -2047.953432616
Atomization energy at 298.15 K (kcal/mol): -2061.003737289
Atomization enthalpy at 298.15 K (kcal/mol): -2073.451633322
Atomization free energy at 298.15 K (kcal/mol): -1901.262536213