Molecule SMILES: CC1=C2CC3CC(C1)C23
Rotational constants A, B, C (GHz): 2.68218, 1.8534, 1.40979
Dipole moment mu (Debye): 0.5308
Isotropic polarizability alpha (Bohr^3): 89.23
HOMO energy (Hartree): -0.2056
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1012.3676
Zero-point vibrational energy (Hartree): 0.184345
Internal energy at 0 K (Hartree): -349.915701
Internal energy at 298.15 K (Hartree): -349.908255
Enthalpy at 298.15 K (Hartree): -349.90731
Free energy at 298.15 K (Hartree): -349.947109
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -2065.4314407931
Atomization energy at 298.15 K (kcal/mol): -2079.4242639841
Atomization enthalpy at 298.15 K (kcal/mol): -2091.278536503
Atomization free energy at 298.15 K (kcal/mol): -1922.7704071881