Molecule SMILES: CCC(C)C(OC)C=O
Rotational constants A, B, C (GHz): 2.04145, 1.11612, 0.77092
Dipole moment mu (Debye): 1.8634
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0304
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1552.6136
Zero-point vibrational energy (Hartree): 0.201521
Internal energy at 0 K (Hartree): -425.431194
Internal energy at 298.15 K (Hartree): -425.419637
Enthalpy at 298.15 K (Hartree): -425.418693
Free energy at 298.15 K (Hartree): -425.469001
Heat capacity at 298.15 K (cal/mol K): 40.098
Atomization energy at 0 K (kcal/mol): -2115.2136122901
Atomization energy at 298.15 K (kcal/mol): -2128.4025964521
Atomization enthalpy at 298.15 K (kcal/mol): -2141.4434884901
Atomization free energy at 298.15 K (kcal/mol): -1962.68499966