Molecule SMILES: CCC1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.37113, 1.44412, 1.3052
Dipole moment mu (Debye): 0.2243
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.2032
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1034.9747
Zero-point vibrational energy (Hartree): 0.177795
Internal energy at 0 K (Hartree): -311.788593
Internal energy at 298.15 K (Hartree): -311.781025
Enthalpy at 298.15 K (Hartree): -311.780081
Free energy at 298.15 K (Hartree): -311.820617
Heat capacity at 298.15 K (cal/mol K): 30.02
Atomization energy at 0 K (kcal/mol): -1889.518077769
Atomization energy at 298.15 K (kcal/mol): -1902.5451646091
Atomization enthalpy at 298.15 K (kcal/mol): -1913.807696141
Atomization free energy at 298.15 K (kcal/mol): -1756.3707081131