Molecule SMILES: CCC12C3CC1C=CC23
Rotational constants A, B, C (GHz): 2.69334, 1.54308, 1.37671
Dipole moment mu (Debye): 0.537
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2158
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1075.2489
Zero-point vibrational energy (Hartree): 0.184123
Internal energy at 0 K (Hartree): -349.935087
Internal energy at 298.15 K (Hartree): -349.927223
Enthalpy at 298.15 K (Hartree): -349.926279
Free energy at 298.15 K (Hartree): -349.96735
Heat capacity at 298.15 K (cal/mol K): 31.798
Atomization energy at 0 K (kcal/mol): -2077.5963302671
Atomization energy at 298.15 K (kcal/mol): -2091.3268546961
Atomization enthalpy at 298.15 K (kcal/mol): -2103.181754724
Atomization free energy at 298.15 K (kcal/mol): -1935.4718168571