Molecule SMILES: CC1=CCCC11CO1
Rotational constants A, B, C (GHz): 2.86024, 2.28598, 1.42675
Dipole moment mu (Debye): 1.7343
Isotropic polarizability alpha (Bohr^3): 74.26
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 908.7061
Zero-point vibrational energy (Hartree): 0.153804
Internal energy at 0 K (Hartree): -347.807429
Internal energy at 298.15 K (Hartree): -347.799697
Enthalpy at 298.15 K (Hartree): -347.798753
Free energy at 298.15 K (Hartree): -347.839715
Heat capacity at 298.15 K (cal/mol K): 29.088
Atomization energy at 0 K (kcal/mol): -1765.0046044441
Atomization energy at 298.15 K (kcal/mol): -1776.151046811
Atomization enthalpy at 298.15 K (kcal/mol): -1786.227586333
Atomization free energy at 298.15 K (kcal/mol): -1645.1365802461