Molecule SMILES: CCC1(C)C2CC(C)C12
Rotational constants A, B, C (GHz): 2.33644, 1.25525, 1.09579
Dipole moment mu (Debye): 0.1834
Isotropic polarizability alpha (Bohr^3): 93
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1322.3384
Zero-point vibrational energy (Hartree): 0.228517
Internal energy at 0 K (Hartree): -352.33527
Internal energy at 298.15 K (Hartree): -352.325276
Enthalpy at 298.15 K (Hartree): -352.324332
Free energy at 298.15 K (Hartree): -352.369587
Heat capacity at 298.15 K (cal/mol K): 38.85
Atomization energy at 0 K (kcal/mol): -2328.029524586
Atomization energy at 298.15 K (kcal/mol): -2343.9776658211
Atomization enthalpy at 298.15 K (kcal/mol): -2358.204549869
Atomization free energy at 298.15 K (kcal/mol): -2160.4519911181