Molecule SMILES: CC1C2C3CC4C(C23)C14
Rotational constants A, B, C (GHz): 2.62137, 1.89101, 1.75402
Dipole moment mu (Debye): 0.1192
Isotropic polarizability alpha (Bohr^3): 83.29
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 936.7789
Zero-point vibrational energy (Hartree): 0.186591
Internal energy at 0 K (Hartree): -349.963618
Internal energy at 298.15 K (Hartree): -349.956812
Enthalpy at 298.15 K (Hartree): -349.955868
Free energy at 298.15 K (Hartree): -349.994312
Heat capacity at 298.15 K (cal/mol K): 29.379
Atomization energy at 0 K (kcal/mol): -2095.499789546
Atomization energy at 298.15 K (kcal/mol): -2109.8942184971
Atomization enthalpy at 298.15 K (kcal/mol): -2121.749118525
Atomization free energy at 298.15 K (kcal/mol): -1952.390714515