Molecule SMILES: CC1CC=CC11CO1
Rotational constants A, B, C (GHz): 2.88195, 2.27884, 1.45331
Dipole moment mu (Debye): 1.904
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 895.2882
Zero-point vibrational energy (Hartree): 0.154223
Internal energy at 0 K (Hartree): -347.800165
Internal energy at 298.15 K (Hartree): -347.792806
Enthalpy at 298.15 K (Hartree): -347.791861
Free energy at 298.15 K (Hartree): -347.831681
Heat capacity at 298.15 K (cal/mol K): 28.693
Atomization energy at 0 K (kcal/mol): -1760.446379068
Atomization energy at 298.15 K (kcal/mol): -1771.8268822921
Atomization enthalpy at 298.15 K (kcal/mol): -1781.902794305
Atomization free energy at 298.15 K (kcal/mol): -1640.0951729401