Molecule SMILES: CC1C2C3C1=CCC23C
Rotational constants A, B, C (GHz): 3.11918, 1.52546, 1.17588
Dipole moment mu (Debye): 0.996
Isotropic polarizability alpha (Bohr^3): 90.19
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0272
HOMO-LUMO gap (Hartree): 0.1772
Electronic spatial extent r2 (Bohr^2): 1125.74
Zero-point vibrational energy (Hartree): 0.182005
Internal energy at 0 K (Hartree): -349.86378
Internal energy at 298.15 K (Hartree): -349.855611
Enthalpy at 298.15 K (Hartree): -349.854667
Free energy at 298.15 K (Hartree): -349.895691
Heat capacity at 298.15 K (cal/mol K): 33.339
Atomization energy at 0 K (kcal/mol): -2032.8505460041
Atomization energy at 298.15 K (kcal/mol): -2046.3896801881
Atomization enthalpy at 298.15 K (kcal/mol): -2058.244580216
Atomization free energy at 298.15 K (kcal/mol): -1890.5051494261