Molecule SMILES: CC1C=CCC2CC12C
Rotational constants A, B, C (GHz): 2.15046, 1.78594, 1.19289
Dipole moment mu (Debye): 0.2618
Isotropic polarizability alpha (Bohr^3): 90.64
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1155.7015
Zero-point vibrational energy (Hartree): 0.206883
Internal energy at 0 K (Hartree): -351.170131
Internal energy at 298.15 K (Hartree): -351.161315
Enthalpy at 298.15 K (Hartree): -351.16037
Free energy at 298.15 K (Hartree): -351.202914
Heat capacity at 298.15 K (cal/mol K): 35.475
Atomization energy at 0 K (kcal/mol): -2224.7459357491
Atomization energy at 298.15 K (kcal/mol): -2239.6561770981
Atomization enthalpy at 298.15 K (kcal/mol): -2252.696441627
Atomization free energy at 298.15 K (kcal/mol): -2069.5767652471