Molecule SMILES: C1C2CC3C=CCC2C13
Rotational constants A, B, C (GHz): 3.01905, 1.83319, 1.56031
Dipole moment mu (Debye): 0.2547
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0288
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 950.7222
Zero-point vibrational energy (Hartree): 0.187732
Internal energy at 0 K (Hartree): -349.961783
Internal energy at 298.15 K (Hartree): -349.955336
Enthalpy at 298.15 K (Hartree): -349.954392
Free energy at 298.15 K (Hartree): -349.992117
Heat capacity at 298.15 K (cal/mol K): 28.434
Atomization energy at 0 K (kcal/mol): -2094.3483105311
Atomization energy at 298.15 K (kcal/mol): -2108.9680152131
Atomization enthalpy at 298.15 K (kcal/mol): -2120.822915241
Atomization free energy at 298.15 K (kcal/mol): -1951.0133322601