Molecule SMILES: CCCCC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.65807, 0.84221, 0.71472
Dipole moment mu (Debye): 2.787
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0148
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1700.5184
Zero-point vibrational energy (Hartree): 0.203814
Internal energy at 0 K (Hartree): -388.304246
Internal energy at 298.15 K (Hartree): -388.293823
Enthalpy at 298.15 K (Hartree): -388.292879
Free energy at 298.15 K (Hartree): -388.340341
Heat capacity at 298.15 K (cal/mol K): 37.872
Atomization energy at 0 K (kcal/mol): -2172.228452521
Atomization energy at 298.15 K (kcal/mol): -2186.1296593981
Atomization enthalpy at 298.15 K (kcal/mol): -2199.170551436
Atomization free energy at 298.15 K (kcal/mol): -2018.8815681551