Molecule SMILES: CC(C)C1CCCC1=O
Rotational constants A, B, C (GHz): 2.41916, 1.31374, 0.90655
Dipole moment mu (Debye): 2.6413
Isotropic polarizability alpha (Bohr^3): 85.72
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1357.77
Zero-point vibrational energy (Hartree): 0.205451
Internal energy at 0 K (Hartree): -388.339458
Internal energy at 298.15 K (Hartree): -388.329839
Enthalpy at 298.15 K (Hartree): -388.328895
Free energy at 298.15 K (Hartree): -388.374167
Heat capacity at 298.15 K (cal/mol K): 36.572
Atomization energy at 0 K (kcal/mol): -2194.324299429
Atomization energy at 298.15 K (kcal/mol): -2208.7300235421
Atomization enthalpy at 298.15 K (kcal/mol): -2221.77091558
Atomization free energy at 298.15 K (kcal/mol): -2040.1076875891