Molecule SMILES: CC(C)C(C=O)N1CC1
Rotational constants A, B, C (GHz): 2.10899, 1.26056, 0.98282
Dipole moment mu (Debye): 2.5859
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2199
Electronic spatial extent r2 (Bohr^2): 1334.6336
Zero-point vibrational energy (Hartree): 0.191351
Internal energy at 0 K (Hartree): -404.328537
Internal energy at 298.15 K (Hartree): -404.318206
Enthalpy at 298.15 K (Hartree): -404.317262
Free energy at 298.15 K (Hartree): -404.364147
Heat capacity at 298.15 K (cal/mol K): 37.44
Atomization energy at 0 K (kcal/mol): -2038.867102296
Atomization energy at 298.15 K (kcal/mol): -2051.936859748
Atomization enthalpy at 298.15 K (kcal/mol): -2064.3847557811
Atomization free energy at 298.15 K (kcal/mol): -1891.5932500321