Molecule SMILES: C1C2CCC=CCC12
Rotational constants A, B, C (GHz): 3.17906, 2.11089, 1.42421
Dipole moment mu (Debye): 0.2176
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.028
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 925.0641
Zero-point vibrational energy (Hartree): 0.180219
Internal energy at 0 K (Hartree): -311.869029
Internal energy at 298.15 K (Hartree): -311.862011
Enthalpy at 298.15 K (Hartree): -311.861067
Free energy at 298.15 K (Hartree): -311.89983
Heat capacity at 298.15 K (cal/mol K): 28.717
Atomization energy at 0 K (kcal/mol): -1939.992391693
Atomization energy at 298.15 K (kcal/mol): -1953.3646084831
Atomization enthalpy at 298.15 K (kcal/mol): -1964.627140015
Atomization free energy at 298.15 K (kcal/mol): -1806.0775785301