Molecule SMILES: CCCC1(C)OCC1=O
Rotational constants A, B, C (GHz): 2.72118, 0.9594, 0.94553
Dipole moment mu (Debye): 1.2489
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1422.9736
Zero-point vibrational energy (Hartree): 0.179511
Internal energy at 0 K (Hartree): -424.236826
Internal energy at 298.15 K (Hartree): -424.226644
Enthalpy at 298.15 K (Hartree): -424.2257
Free energy at 298.15 K (Hartree): -424.272393
Heat capacity at 298.15 K (cal/mol K): 36.604
Atomization energy at 0 K (kcal/mol): -1993.5885628921
Atomization energy at 298.15 K (kcal/mol): -2005.8632664411
Atomization enthalpy at 298.15 K (kcal/mol): -2017.7181664691
Atomization free energy at 298.15 K (kcal/mol): -1853.0252918741