Molecule SMILES: CCC1CC(CC)C1=O
Rotational constants A, B, C (GHz): 3.29312, 0.93626, 0.78962
Dipole moment mu (Debye): 2.4756
Isotropic polarizability alpha (Bohr^3): 86.95
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1562.9563
Zero-point vibrational energy (Hartree): 0.204226
Internal energy at 0 K (Hartree): -388.31629
Internal energy at 298.15 K (Hartree): -388.305986
Enthalpy at 298.15 K (Hartree): -388.305042
Free energy at 298.15 K (Hartree): -388.352087
Heat capacity at 298.15 K (cal/mol K): 37.577
Atomization energy at 0 K (kcal/mol): -2179.786170917
Atomization energy at 298.15 K (kcal/mol): -2193.7620513651
Atomization enthalpy at 298.15 K (kcal/mol): -2206.802943403
Atomization free energy at 298.15 K (kcal/mol): -2026.2522888691