Molecule SMILES: CCC(CC)C1CC1O
Rotational constants A, B, C (GHz): 1.96382, 1.1674, 0.86395
Dipole moment mu (Debye): 1.4483
Isotropic polarizability alpha (Bohr^3): 89.34
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1497.69
Zero-point vibrational energy (Hartree): 0.22711
Internal energy at 0 K (Hartree): -389.481155
Internal energy at 298.15 K (Hartree): -389.470079
Enthalpy at 298.15 K (Hartree): -389.469135
Free energy at 298.15 K (Hartree): -389.517585
Heat capacity at 298.15 K (cal/mol K): 40.891
Atomization energy at 0 K (kcal/mol): -2282.8978222881
Atomization energy at 298.15 K (kcal/mol): -2298.1663712761
Atomization enthalpy at 298.15 K (kcal/mol): -2312.393255324
Atomization free energy at 298.15 K (kcal/mol): -2116.3901916651