Molecule SMILES: CC1C2CCCC=CC12
Rotational constants A, B, C (GHz): 2.20971, 1.56756, 1.27689
Dipole moment mu (Debye): 0.347
Isotropic polarizability alpha (Bohr^3): 91.51
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0252
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1152.486
Zero-point vibrational energy (Hartree): 0.208597
Internal energy at 0 K (Hartree): -351.156418
Internal energy at 298.15 K (Hartree): -351.147863
Enthalpy at 298.15 K (Hartree): -351.146919
Free energy at 298.15 K (Hartree): -351.189281
Heat capacity at 298.15 K (cal/mol K): 34.128
Atomization energy at 0 K (kcal/mol): -2216.140904832
Atomization energy at 298.15 K (kcal/mol): -2231.2149260301
Atomization enthalpy at 298.15 K (kcal/mol): -2244.255818068
Atomization free energy at 298.15 K (kcal/mol): -2061.0219350501