Molecule SMILES: CCC1CC2CC=CC12
Rotational constants A, B, C (GHz): 3.32444, 1.13051, 1.00769
Dipole moment mu (Debye): 0.1221
Isotropic polarizability alpha (Bohr^3): 90.56
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1313.2763
Zero-point vibrational energy (Hartree): 0.207596
Internal energy at 0 K (Hartree): -351.165837
Internal energy at 298.15 K (Hartree): -351.157285
Enthalpy at 298.15 K (Hartree): -351.156341
Free energy at 298.15 K (Hartree): -351.199161
Heat capacity at 298.15 K (cal/mol K): 33.688
Atomization energy at 0 K (kcal/mol): -2222.0514121031
Atomization energy at 298.15 K (kcal/mol): -2237.1273158281
Atomization enthalpy at 298.15 K (kcal/mol): -2250.168207866
Atomization free energy at 298.15 K (kcal/mol): -2067.2217239701