Molecule SMILES: CCCC(CC=O)C=O
Rotational constants A, B, C (GHz): 2.57596, 0.76248, 0.62338
Dipole moment mu (Debye): 3.4095
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1808.7632
Zero-point vibrational energy (Hartree): 0.178281
Internal energy at 0 K (Hartree): -424.250224
Internal energy at 298.15 K (Hartree): -424.239179
Enthalpy at 298.15 K (Hartree): -424.238234
Free energy at 298.15 K (Hartree): -424.288465
Heat capacity at 298.15 K (cal/mol K): 37.302
Atomization energy at 0 K (kcal/mol): -2001.9959284741
Atomization energy at 298.15 K (kcal/mol): -2013.7290917561
Atomization enthalpy at 298.15 K (kcal/mol): -2025.583364275
Atomization free energy at 298.15 K (kcal/mol): -1863.110616522