Molecule SMILES: COC(C)CC(C)C=O
Rotational constants A, B, C (GHz): 2.60161, 0.79988, 0.75549
Dipole moment mu (Debye): 3.8417
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1669.6207
Zero-point vibrational energy (Hartree): 0.201521
Internal energy at 0 K (Hartree): -425.43391
Internal energy at 298.15 K (Hartree): -425.422313
Enthalpy at 298.15 K (Hartree): -425.421369
Free energy at 298.15 K (Hartree): -425.472572
Heat capacity at 298.15 K (cal/mol K): 40.016
Atomization energy at 0 K (kcal/mol): -2116.9179267341
Atomization energy at 298.15 K (kcal/mol): -2130.081810536
Atomization enthalpy at 298.15 K (kcal/mol): -2143.122702574
Atomization free energy at 298.15 K (kcal/mol): -1964.9258342991