Molecule SMILES: CCCC(C)C(=O)C=O
Rotational constants A, B, C (GHz): 3.04, 0.78201, 0.71069
Dipole moment mu (Debye): 1.2543
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0934
HOMO-LUMO gap (Hartree): 0.1539
Electronic spatial extent r2 (Bohr^2): 1683.2986
Zero-point vibrational energy (Hartree): 0.178853
Internal energy at 0 K (Hartree): -424.256472
Internal energy at 298.15 K (Hartree): -424.245519
Enthalpy at 298.15 K (Hartree): -424.244575
Free energy at 298.15 K (Hartree): -424.293741
Heat capacity at 298.15 K (cal/mol K): 37.761
Atomization energy at 0 K (kcal/mol): -2005.916604706
Atomization energy at 298.15 K (kcal/mol): -2017.7074988161
Atomization enthalpy at 298.15 K (kcal/mol): -2029.562398844
Atomization free energy at 298.15 K (kcal/mol): -1866.4213540061