Molecule SMILES: CCC1(C)C=CC2CC12
Rotational constants A, B, C (GHz): 2.75727, 1.27854, 1.22484
Dipole moment mu (Debye): 0.2111
Isotropic polarizability alpha (Bohr^3): 90.32
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1203.1343
Zero-point vibrational energy (Hartree): 0.206043
Internal energy at 0 K (Hartree): -351.159605
Internal energy at 298.15 K (Hartree): -351.150573
Enthalpy at 298.15 K (Hartree): -351.149629
Free energy at 298.15 K (Hartree): -351.192827
Heat capacity at 298.15 K (cal/mol K): 36.008
Atomization energy at 0 K (kcal/mol): -2218.140776015
Atomization energy at 298.15 K (kcal/mol): -2232.9154754201
Atomization enthalpy at 298.15 K (kcal/mol): -2245.956367458
Atomization free energy at 298.15 K (kcal/mol): -2063.2470819641