Molecule SMILES: CCC1=CC2C3CC2C13
Rotational constants A, B, C (GHz): 3.92151, 1.17881, 1.06637
Dipole moment mu (Debye): 0.2724
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2091
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2234
Electronic spatial extent r2 (Bohr^2): 1230.9664
Zero-point vibrational energy (Hartree): 0.183998
Internal energy at 0 K (Hartree): -349.907736
Internal energy at 298.15 K (Hartree): -349.899976
Enthalpy at 298.15 K (Hartree): -349.899032
Free energy at 298.15 K (Hartree): -349.940136
Heat capacity at 298.15 K (cal/mol K): 31.264
Atomization energy at 0 K (kcal/mol): -2060.433331608
Atomization energy at 298.15 K (kcal/mol): -2074.2291169731
Atomization enthalpy at 298.15 K (kcal/mol): -2086.084017001
Atomization free energy at 298.15 K (kcal/mol): -1918.3947869311