Molecule SMILES: C1CC23CCC2C=CC13
Rotational constants A, B, C (GHz): 2.5654, 1.90582, 1.36167
Dipole moment mu (Debye): 0.112
Isotropic polarizability alpha (Bohr^3): 86.81
HOMO energy (Hartree): -0.2287
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1021.3146
Zero-point vibrational energy (Hartree): 0.185127
Internal energy at 0 K (Hartree): -349.947378
Internal energy at 298.15 K (Hartree): -349.939991
Enthalpy at 298.15 K (Hartree): -349.939047
Free energy at 298.15 K (Hartree): -349.979274
Heat capacity at 298.15 K (cal/mol K): 30.328
Atomization energy at 0 K (kcal/mol): -2085.3090433861
Atomization energy at 298.15 K (kcal/mol): -2099.3388896081
Atomization enthalpy at 298.15 K (kcal/mol): -2111.193789636
Atomization free energy at 298.15 K (kcal/mol): -1942.954234173