Molecule SMILES: CC12CC1C1CCC=C21
Rotational constants A, B, C (GHz): 3.40553, 1.38271, 1.15755
Dipole moment mu (Debye): 0.4881
Isotropic polarizability alpha (Bohr^3): 89.71
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2401
Electronic spatial extent r2 (Bohr^2): 1148.319
Zero-point vibrational energy (Hartree): 0.183877
Internal energy at 0 K (Hartree): -349.920444
Internal energy at 298.15 K (Hartree): -349.912539
Enthalpy at 298.15 K (Hartree): -349.911595
Free energy at 298.15 K (Hartree): -349.952381
Heat capacity at 298.15 K (cal/mol K): 32.128
Atomization energy at 0 K (kcal/mol): -2068.40771598
Atomization energy at 298.15 K (kcal/mol): -2082.1125125401
Atomization enthalpy at 298.15 K (kcal/mol): -2093.967412568
Atomization free energy at 298.15 K (kcal/mol): -1926.0786346361