Molecule SMILES: CCC(C)(CC)CC=O
Rotational constants A, B, C (GHz): 2.32279, 1.0761, 0.90783
Dipole moment mu (Debye): 2.6457
Isotropic polarizability alpha (Bohr^3): 88.96
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0231
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1448.599
Zero-point vibrational energy (Hartree): 0.225728
Internal energy at 0 K (Hartree): -389.511729
Internal energy at 298.15 K (Hartree): -389.500291
Enthalpy at 298.15 K (Hartree): -389.499346
Free energy at 298.15 K (Hartree): -389.548441
Heat capacity at 298.15 K (cal/mol K): 41.809
Atomization energy at 0 K (kcal/mol): -2302.0832824541
Atomization energy at 298.15 K (kcal/mol): -2317.1246731841
Atomization enthalpy at 298.15 K (kcal/mol): -2331.350929723
Atomization free energy at 298.15 K (kcal/mol): -2135.7526093691