Molecule SMILES: CC1=C2CC3C2C3(C)C1
Rotational constants A, B, C (GHz): 2.8936, 1.64491, 1.23503
Dipole moment mu (Debye): 0.8971
Isotropic polarizability alpha (Bohr^3): 90.69
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1092.8482
Zero-point vibrational energy (Hartree): 0.18174
Internal energy at 0 K (Hartree): -349.868143
Internal energy at 298.15 K (Hartree): -349.859849
Enthalpy at 298.15 K (Hartree): -349.858905
Free energy at 298.15 K (Hartree): -349.90029
Heat capacity at 298.15 K (cal/mol K): 33.415
Atomization energy at 0 K (kcal/mol): -2035.588367771
Atomization energy at 298.15 K (kcal/mol): -2049.0490633301
Atomization enthalpy at 298.15 K (kcal/mol): -2060.903963358
Atomization free energy at 298.15 K (kcal/mol): -1893.391063317