Molecule SMILES: CCCC1CCC1CO
Rotational constants A, B, C (GHz): 2.92309, 0.77918, 0.66225
Dipole moment mu (Debye): 1.3154
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3381
Electronic spatial extent r2 (Bohr^2): 1801.4765
Zero-point vibrational energy (Hartree): 0.228252
Internal energy at 0 K (Hartree): -389.482007
Internal energy at 298.15 K (Hartree): -389.47128
Enthalpy at 298.15 K (Hartree): -389.470335
Free energy at 298.15 K (Hartree): -389.51837
Heat capacity at 298.15 K (cal/mol K): 39.219
Atomization energy at 0 K (kcal/mol): -2283.4324599561
Atomization energy at 298.15 K (kcal/mol): -2298.9200095851
Atomization enthalpy at 298.15 K (kcal/mol): -2313.146266124
Atomization free energy at 298.15 K (kcal/mol): -2116.8827862301