Molecule SMILES: CCCC1C(C)C1CO
Rotational constants A, B, C (GHz): 2.848, 0.76631, 0.71641
Dipole moment mu (Debye): 1.2548
Isotropic polarizability alpha (Bohr^3): 89.97
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1759.5063
Zero-point vibrational energy (Hartree): 0.227179
Internal energy at 0 K (Hartree): -389.479202
Internal energy at 298.15 K (Hartree): -389.467791
Enthalpy at 298.15 K (Hartree): -389.466847
Free energy at 298.15 K (Hartree): -389.516613
Heat capacity at 298.15 K (cal/mol K): 40.863
Atomization energy at 0 K (kcal/mol): -2281.6722972111
Atomization energy at 298.15 K (kcal/mol): -2296.7306306841
Atomization enthalpy at 298.15 K (kcal/mol): -2310.957514732
Atomization free energy at 298.15 K (kcal/mol): -2115.7802529171