Molecule SMILES: CCCCC1OC1C=O
Rotational constants A, B, C (GHz): 4.31573, 0.58792, 0.54681
Dipole moment mu (Debye): 2.8108
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 2048.6267
Zero-point vibrational energy (Hartree): 0.179533
Internal energy at 0 K (Hartree): -424.221138
Internal energy at 298.15 K (Hartree): -424.210788
Enthalpy at 298.15 K (Hartree): -424.209844
Free energy at 298.15 K (Hartree): -424.258139
Heat capacity at 298.15 K (cal/mol K): 36.112
Atomization energy at 0 K (kcal/mol): -1983.7442017001
Atomization energy at 298.15 K (kcal/mol): -1995.913483737
Atomization enthalpy at 298.15 K (kcal/mol): -2007.768383765
Atomization free energy at 298.15 K (kcal/mol): -1844.0807785881