Molecule SMILES: CC1(CO)CCCC1=O
Rotational constants A, B, C (GHz): 2.46739, 1.43784, 1.16631
Dipole moment mu (Debye): 3.5963
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1154.0091
Zero-point vibrational energy (Hartree): 0.182476
Internal energy at 0 K (Hartree): -424.267172
Internal energy at 298.15 K (Hartree): -424.258021
Enthalpy at 298.15 K (Hartree): -424.257077
Free energy at 298.15 K (Hartree): -424.300786
Heat capacity at 298.15 K (cal/mol K): 35.076
Atomization energy at 0 K (kcal/mol): -2012.6309510061
Atomization energy at 298.15 K (kcal/mol): -2025.552616334
Atomization enthalpy at 298.15 K (kcal/mol): -2037.407516362
Atomization free energy at 298.15 K (kcal/mol): -1870.842154911