Molecule SMILES: CC1=CC23CCC2C1C3
Rotational constants A, B, C (GHz): 3.17861, 1.47369, 1.33722
Dipole moment mu (Debye): 0.2411
Isotropic polarizability alpha (Bohr^3): 89.57
HOMO energy (Hartree): -0.207
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.2273
Electronic spatial extent r2 (Bohr^2): 1077.8855
Zero-point vibrational energy (Hartree): 0.183649
Internal energy at 0 K (Hartree): -349.858317
Internal energy at 298.15 K (Hartree): -349.850795
Enthalpy at 298.15 K (Hartree): -349.849851
Free energy at 298.15 K (Hartree): -349.889712
Heat capacity at 298.15 K (cal/mol K): 31.697
Atomization energy at 0 K (kcal/mol): -2029.422464337
Atomization energy at 298.15 K (kcal/mol): -2043.3675968441
Atomization enthalpy at 298.15 K (kcal/mol): -2055.222496872
Atomization free energy at 298.15 K (kcal/mol): -1886.753273115