Molecule SMILES: CCC12CC=C3CC1C23
Rotational constants A, B, C (GHz): 3.24276, 1.40404, 1.2045
Dipole moment mu (Debye): 1.0476
Isotropic polarizability alpha (Bohr^3): 88.84
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.1775
Electronic spatial extent r2 (Bohr^2): 1125.7408
Zero-point vibrational energy (Hartree): 0.18264
Internal energy at 0 K (Hartree): -349.859159
Internal energy at 298.15 K (Hartree): -349.851133
Enthalpy at 298.15 K (Hartree): -349.850188
Free energy at 298.15 K (Hartree): -349.891433
Heat capacity at 298.15 K (cal/mol K): 32.437
Atomization energy at 0 K (kcal/mol): -2029.950826915
Atomization energy at 298.15 K (kcal/mol): -2043.5796948861
Atomization enthalpy at 298.15 K (kcal/mol): -2055.433967405
Atomization free energy at 298.15 K (kcal/mol): -1887.8332161041