Molecule SMILES: C1C2CC3CC=CCC123
Rotational constants A, B, C (GHz): 2.9119, 1.68193, 1.19849
Dipole moment mu (Debye): 0.1721
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1079.48
Zero-point vibrational energy (Hartree): 0.185443
Internal energy at 0 K (Hartree): -349.942277
Internal energy at 298.15 K (Hartree): -349.934818
Enthalpy at 298.15 K (Hartree): -349.933874
Free energy at 298.15 K (Hartree): -349.974343
Heat capacity at 298.15 K (cal/mol K): 30.566
Atomization energy at 0 K (kcal/mol): -2082.108119977
Atomization energy at 298.15 K (kcal/mol): -2096.0927855511
Atomization enthalpy at 298.15 K (kcal/mol): -2107.947685579
Atomization free energy at 298.15 K (kcal/mol): -1939.859987294