Molecule SMILES: CCC(CC)C(=O)C=O
Rotational constants A, B, C (GHz): 1.60045, 1.34716, 0.92639
Dipole moment mu (Debye): 1.2665
Isotropic polarizability alpha (Bohr^3): 79.89
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0934
HOMO-LUMO gap (Hartree): 0.1538
Electronic spatial extent r2 (Bohr^2): 1404.4569
Zero-point vibrational energy (Hartree): 0.178941
Internal energy at 0 K (Hartree): -424.256238
Internal energy at 298.15 K (Hartree): -424.245308
Enthalpy at 298.15 K (Hartree): -424.244364
Free energy at 298.15 K (Hartree): -424.293398
Heat capacity at 298.15 K (cal/mol K): 37.777
Atomization energy at 0 K (kcal/mol): -2005.7697676001
Atomization energy at 298.15 K (kcal/mol): -2017.5750944171
Atomization enthalpy at 298.15 K (kcal/mol): -2029.4299944451
Atomization free energy at 298.15 K (kcal/mol): -1866.2061184191