Molecule SMILES: CC1C=CCC11CO1
Rotational constants A, B, C (GHz): 2.93189, 2.19878, 1.5234
Dipole moment mu (Debye): 1.7704
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 884.0403
Zero-point vibrational energy (Hartree): 0.153838
Internal energy at 0 K (Hartree): -347.798231
Internal energy at 298.15 K (Hartree): -347.790769
Enthalpy at 298.15 K (Hartree): -347.789825
Free energy at 298.15 K (Hartree): -347.829913
Heat capacity at 298.15 K (cal/mol K): 28.825
Atomization energy at 0 K (kcal/mol): -1759.232776662
Atomization energy at 298.15 K (kcal/mol): -1770.5486464591
Atomization enthalpy at 298.15 K (kcal/mol): -1780.625185981
Atomization free energy at 298.15 K (kcal/mol): -1638.985737028