Molecule SMILES: CC1CC2C=CC3C1C23
Rotational constants A, B, C (GHz): 2.47977, 1.80837, 1.7326
Dipole moment mu (Debye): 0.3511
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.234
Electronic spatial extent r2 (Bohr^2): 960.3538
Zero-point vibrational energy (Hartree): 0.185999
Internal energy at 0 K (Hartree): -349.960552
Internal energy at 298.15 K (Hartree): -349.953368
Enthalpy at 298.15 K (Hartree): -349.952424
Free energy at 298.15 K (Hartree): -349.991654
Heat capacity at 298.15 K (cal/mol K): 30.36
Atomization energy at 0 K (kcal/mol): -2093.5758469521
Atomization energy at 298.15 K (kcal/mol): -2107.7330775011
Atomization enthalpy at 298.15 K (kcal/mol): -2119.587977529
Atomization free energy at 298.15 K (kcal/mol): -1950.722795593