Molecule SMILES: CCCC1C(C)CC1=O
Rotational constants A, B, C (GHz): 2.47029, 1.01565, 0.8022
Dipole moment mu (Debye): 2.6662
Isotropic polarizability alpha (Bohr^3): 86.62
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2195
Electronic spatial extent r2 (Bohr^2): 1544.3743
Zero-point vibrational energy (Hartree): 0.203837
Internal energy at 0 K (Hartree): -388.313765
Internal energy at 298.15 K (Hartree): -388.30344
Enthalpy at 298.15 K (Hartree): -388.302496
Free energy at 298.15 K (Hartree): -388.349745
Heat capacity at 298.15 K (cal/mol K): 37.716
Atomization energy at 0 K (kcal/mol): -2178.2017106921
Atomization energy at 298.15 K (kcal/mol): -2192.1644134511
Atomization enthalpy at 298.15 K (kcal/mol): -2205.205305489
Atomization free energy at 298.15 K (kcal/mol): -2024.7826627911