Molecule SMILES: CC1C=C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.27517, 1.59727, 1.37176
Dipole moment mu (Debye): 0.6702
Isotropic polarizability alpha (Bohr^3): 88.09
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1029.7646
Zero-point vibrational energy (Hartree): 0.184581
Internal energy at 0 K (Hartree): -349.90914
Internal energy at 298.15 K (Hartree): -349.901852
Enthalpy at 298.15 K (Hartree): -349.900907
Free energy at 298.15 K (Hartree): -349.940292
Heat capacity at 298.15 K (cal/mol K): 30.751
Atomization energy at 0 K (kcal/mol): -2061.314354244
Atomization energy at 298.15 K (kcal/mol): -2075.4063238571
Atomization enthalpy at 298.15 K (kcal/mol): -2087.260596376
Atomization free energy at 298.15 K (kcal/mol): -1918.4926783351