Molecule SMILES: O=CC1=CCCC11CO1
Rotational constants A, B, C (GHz): 2.44947, 1.69413, 1.09734
Dipole moment mu (Debye): 4.0906
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0613
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 1090.1194
Zero-point vibrational energy (Hartree): 0.135604
Internal energy at 0 K (Hartree): -421.832754
Internal energy at 298.15 K (Hartree): -421.824769
Enthalpy at 298.15 K (Hartree): -421.823825
Free energy at 298.15 K (Hartree): -421.86562
Heat capacity at 298.15 K (cal/mol K): 29.807
Atomization energy at 0 K (kcal/mol): -1740.7149860721
Atomization energy at 298.15 K (kcal/mol): -1750.8141159181
Atomization enthalpy at 298.15 K (kcal/mol): -1760.297031926
Atomization free energy at 298.15 K (kcal/mol): -1625.198736789