Molecule SMILES: CCC1(C)C2CCC12C
Rotational constants A, B, C (GHz): 2.23909, 1.4602, 1.10417
Dipole moment mu (Debye): 0.2166
Isotropic polarizability alpha (Bohr^3): 93.06
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3219
Electronic spatial extent r2 (Bohr^2): 1272.8999
Zero-point vibrational energy (Hartree): 0.228163
Internal energy at 0 K (Hartree): -352.339911
Internal energy at 298.15 K (Hartree): -352.329833
Enthalpy at 298.15 K (Hartree): -352.328889
Free energy at 298.15 K (Hartree): -352.374062
Heat capacity at 298.15 K (cal/mol K): 39.224
Atomization energy at 0 K (kcal/mol): -2330.941793855
Atomization energy at 298.15 K (kcal/mol): -2346.8372243341
Atomization enthalpy at 298.15 K (kcal/mol): -2361.064108382
Atomization free energy at 298.15 K (kcal/mol): -2163.260093893