Molecule SMILES: C1C2CC3C=CCC1C23
Rotational constants A, B, C (GHz): 2.61952, 1.9997, 1.42824
Dipole moment mu (Debye): 0.2996
Isotropic polarizability alpha (Bohr^3): 86.17
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2609
Electronic spatial extent r2 (Bohr^2): 983.6242
Zero-point vibrational energy (Hartree): 0.186677
Internal energy at 0 K (Hartree): -349.94689
Internal energy at 298.15 K (Hartree): -349.940051
Enthalpy at 298.15 K (Hartree): -349.939107
Free energy at 298.15 K (Hartree): -349.977781
Heat capacity at 298.15 K (cal/mol K): 29.228
Atomization energy at 0 K (kcal/mol): -2085.002818994
Atomization energy at 298.15 K (kcal/mol): -2099.3765401481
Atomization enthalpy at 298.15 K (kcal/mol): -2111.231440176
Atomization free energy at 298.15 K (kcal/mol): -1942.0173632361