Molecule SMILES: CCC1C2CC2C2CC12
Rotational constants A, B, C (GHz): 2.73736, 1.41348, 1.12782
Dipole moment mu (Debye): 0.3161
Isotropic polarizability alpha (Bohr^3): 87.58
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1198.993
Zero-point vibrational energy (Hartree): 0.207844
Internal energy at 0 K (Hartree): -351.139969
Internal energy at 298.15 K (Hartree): -351.13167
Enthalpy at 298.15 K (Hartree): -351.130726
Free energy at 298.15 K (Hartree): -351.172646
Heat capacity at 298.15 K (cal/mol K): 33.775
Atomization energy at 0 K (kcal/mol): -2205.8190092911
Atomization energy at 298.15 K (kcal/mol): -2221.0536727931
Atomization enthalpy at 298.15 K (kcal/mol): -2234.094564831
Atomization free energy at 298.15 K (kcal/mol): -2050.583322835