Molecule SMILES: CC12CC3CC1C2C=C3
Rotational constants A, B, C (GHz): 2.82611, 1.73829, 1.59191
Dipole moment mu (Debye): 0.4889
Isotropic polarizability alpha (Bohr^3): 86.02
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2445
Electronic spatial extent r2 (Bohr^2): 978.1151
Zero-point vibrational energy (Hartree): 0.186131
Internal energy at 0 K (Hartree): -349.98296
Internal energy at 298.15 K (Hartree): -349.975858
Enthalpy at 298.15 K (Hartree): -349.974914
Free energy at 298.15 K (Hartree): -350.01376
Heat capacity at 298.15 K (cal/mol K): 30.582
Atomization energy at 0 K (kcal/mol): -2107.637068624
Atomization energy at 298.15 K (kcal/mol): -2121.8457549111
Atomization enthalpy at 298.15 K (kcal/mol): -2133.700654939
Atomization free energy at 298.15 K (kcal/mol): -1964.5945095471