Molecule SMILES: CC(C)CC(C)C=O
Rotational constants A, B, C (GHz): 3.32253, 0.99461, 0.94513
Dipole moment mu (Debye): 2.8416
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0175
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1368.5875
Zero-point vibrational energy (Hartree): 0.197246
Internal energy at 0 K (Hartree): -350.228721
Internal energy at 298.15 K (Hartree): -350.218393
Enthalpy at 298.15 K (Hartree): -350.217448
Free energy at 298.15 K (Hartree): -350.2646
Heat capacity at 298.15 K (cal/mol K): 36.632
Atomization energy at 0 K (kcal/mol): -2028.6838862441
Atomization energy at 298.15 K (kcal/mol): -2041.7555262231
Atomization enthalpy at 298.15 K (kcal/mol): -2054.203422256
Atomization free energy at 298.15 K (kcal/mol): -1884.328578339