Molecule SMILES: CC1CC2CCC=CC12
Rotational constants A, B, C (GHz): 2.59609, 1.49103, 1.20678
Dipole moment mu (Debye): 0.2152
Isotropic polarizability alpha (Bohr^3): 90.36
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0284
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1159.2877
Zero-point vibrational energy (Hartree): 0.208302
Internal energy at 0 K (Hartree): -351.167536
Internal energy at 298.15 K (Hartree): -351.159198
Enthalpy at 298.15 K (Hartree): -351.158254
Free energy at 298.15 K (Hartree): -351.200243
Heat capacity at 298.15 K (cal/mol K): 33.534
Atomization energy at 0 K (kcal/mol): -2223.117549894
Atomization energy at 298.15 K (kcal/mol): -2238.3277405451
Atomization enthalpy at 298.15 K (kcal/mol): -2251.368632583
Atomization free energy at 298.15 K (kcal/mol): -2067.9006887081