Molecule SMILES: CC12CCC1CCC=C2
Rotational constants A, B, C (GHz): 2.32583, 1.62465, 1.3769
Dipole moment mu (Debye): 0.2492
Isotropic polarizability alpha (Bohr^3): 90.63
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0314
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1106.9356
Zero-point vibrational energy (Hartree): 0.208131
Internal energy at 0 K (Hartree): -351.172098
Internal energy at 298.15 K (Hartree): -351.163826
Enthalpy at 298.15 K (Hartree): -351.162882
Free energy at 298.15 K (Hartree): -351.204304
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -2225.980245952
Atomization energy at 298.15 K (kcal/mol): -2241.2318521971
Atomization enthalpy at 298.15 K (kcal/mol): -2254.272744235
Atomization free energy at 298.15 K (kcal/mol): -2070.449002757