Molecule SMILES: CCCC1OC1C=O
Rotational constants A, B, C (GHz): 4.53619, 0.92897, 0.82753
Dipole moment mu (Debye): 2.7758
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1394.7375
Zero-point vibrational energy (Hartree): 0.151248
Internal energy at 0 K (Hartree): -384.932528
Internal energy at 298.15 K (Hartree): -384.92357
Enthalpy at 298.15 K (Hartree): -384.922626
Free energy at 298.15 K (Hartree): -384.967105
Heat capacity at 298.15 K (cal/mol K): 31.206
Atomization energy at 0 K (kcal/mol): -1706.829500072
Atomization energy at 298.15 K (kcal/mol): -1717.205988896
Atomization enthalpy at 298.15 K (kcal/mol): -1727.282528418
Atomization free energy at 298.15 K (kcal/mol): -1588.143075321