Molecule SMILES: C1C23CCC12CCC3
Rotational constants A, B, C (GHz): 3.58341, 2.12093, 1.87327
Dipole moment mu (Debye): 0.4255
Isotropic polarizability alpha (Bohr^3): 77.46
HOMO energy (Hartree): -0.2201
LUMO energy (Hartree): 0.084
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 828.1504
Zero-point vibrational energy (Hartree): 0.180172
Internal energy at 0 K (Hartree): -311.848659
Internal energy at 298.15 K (Hartree): -311.842053
Enthalpy at 298.15 K (Hartree): -311.841109
Free energy at 298.15 K (Hartree): -311.878829
Heat capacity at 298.15 K (cal/mol K): 27.862
Atomization energy at 0 K (kcal/mol): -1927.210033363
Atomization energy at 298.15 K (kcal/mol): -1940.8407838611
Atomization enthalpy at 298.15 K (kcal/mol): -1952.103315393
Atomization free energy at 298.15 K (kcal/mol): -1792.899262021