Molecule SMILES: C1C2CC11C=CCC21
Rotational constants A, B, C (GHz): 4.22065, 2.17507, 1.89546
Dipole moment mu (Debye): 0.2096
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.249
Electronic spatial extent r2 (Bohr^2): 774.2691
Zero-point vibrational energy (Hartree): 0.15695
Internal energy at 0 K (Hartree): -310.599969
Internal energy at 298.15 K (Hartree): -310.594193
Enthalpy at 298.15 K (Hartree): -310.593249
Free energy at 298.15 K (Hartree): -310.629334
Heat capacity at 298.15 K (cal/mol K): 25.164
Atomization energy at 0 K (kcal/mol): -1771.497440067
Atomization energy at 298.15 K (kcal/mol): -1783.8719175471
Atomization enthalpy at 298.15 K (kcal/mol): -1793.948457069
Atomization free energy at 298.15 K (kcal/mol): -1650.052485752