Molecule SMILES: C1CC23CCC4C2CC134
Rotational constants A, B, C (GHz): 2.69336, 2.09046, 1.62932
Dipole moment mu (Debye): 0.2548
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 930.3331
Zero-point vibrational energy (Hartree): 0.185639
Internal energy at 0 K (Hartree): -349.859213
Internal energy at 298.15 K (Hartree): -349.852594
Enthalpy at 298.15 K (Hartree): -349.85165
Free energy at 298.15 K (Hartree): -349.889578
Heat capacity at 298.15 K (cal/mol K): 29.27
Atomization energy at 0 K (kcal/mol): -2029.9847124011
Atomization energy at 298.15 K (kcal/mol): -2044.4964855351
Atomization enthalpy at 298.15 K (kcal/mol): -2056.351385563
Atomization free energy at 298.15 K (kcal/mol): -1886.669186909