Molecule SMILES: CCC1C2CC1C=CC2
Rotational constants A, B, C (GHz): 3.12629, 1.2045, 1.11742
Dipole moment mu (Debye): 0.253
Isotropic polarizability alpha (Bohr^3): 89.93
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1246.8996
Zero-point vibrational energy (Hartree): 0.208159
Internal energy at 0 K (Hartree): -351.158875
Internal energy at 298.15 K (Hartree): -351.150625
Enthalpy at 298.15 K (Hartree): -351.149681
Free energy at 298.15 K (Hartree): -351.191435
Heat capacity at 298.15 K (cal/mol K): 33.495
Atomization energy at 0 K (kcal/mol): -2217.6826944451
Atomization energy at 298.15 K (kcal/mol): -2232.9481058881
Atomization enthalpy at 298.15 K (kcal/mol): -2245.988997926
Atomization free energy at 298.15 K (kcal/mol): -2062.3735894361