Molecule SMILES: CCC(O)CC(C)(C)C
Rotational constants A, B, C (GHz): 2.9404, 0.80615, 0.76053
Dipole moment mu (Debye): 1.3013
Isotropic polarizability alpha (Bohr^3): 92.68
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3228
Electronic spatial extent r2 (Bohr^2): 1728.8662
Zero-point vibrational energy (Hartree): 0.248896
Internal energy at 0 K (Hartree): -390.708767
Internal energy at 298.15 K (Hartree): -390.696838
Enthalpy at 298.15 K (Hartree): -390.695893
Free energy at 298.15 K (Hartree): -390.745673
Heat capacity at 298.15 K (cal/mol K): 44.859
Atomization energy at 0 K (kcal/mol): -2425.3837808821
Atomization energy at 298.15 K (kcal/mol): -2441.894170181
Atomization enthalpy at 298.15 K (kcal/mol): -2457.30641873
Atomization free energy at 298.15 K (kcal/mol): -2245.803882771