Molecule SMILES: CC12CC1CCC=CC2
Rotational constants A, B, C (GHz): 2.35307, 1.60008, 1.20684
Dipole moment mu (Debye): 0.209
Isotropic polarizability alpha (Bohr^3): 90.36
HOMO energy (Hartree): -0.2333
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1156.1125
Zero-point vibrational energy (Hartree): 0.207761
Internal energy at 0 K (Hartree): -351.162051
Internal energy at 298.15 K (Hartree): -351.153576
Enthalpy at 298.15 K (Hartree): -351.152632
Free energy at 298.15 K (Hartree): -351.194419
Heat capacity at 298.15 K (cal/mol K): 34.634
Atomization energy at 0 K (kcal/mol): -2219.6756630291
Atomization energy at 298.15 K (kcal/mol): -2234.7998849471
Atomization enthalpy at 298.15 K (kcal/mol): -2247.840776985
Atomization free energy at 298.15 K (kcal/mol): -2064.246076292