Molecule SMILES: CCC1C2C3C(C)C2C13
Rotational constants A, B, C (GHz): 5.19968, 0.90924, 0.89708
Dipole moment mu (Debye): 0.0453
Isotropic polarizability alpha (Bohr^3): 90.74
HOMO energy (Hartree): -0.2768
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3672
Electronic spatial extent r2 (Bohr^2): 1450.6216
Zero-point vibrational energy (Hartree): 0.20572
Internal energy at 0 K (Hartree): -351.088812
Internal energy at 298.15 K (Hartree): -351.080052
Enthalpy at 298.15 K (Hartree): -351.079107
Free energy at 298.15 K (Hartree): -351.122152
Heat capacity at 298.15 K (cal/mol K): 34.335
Atomization energy at 0 K (kcal/mol): -2173.7175313781
Atomization energy at 298.15 K (kcal/mol): -2188.6629132311
Atomization enthalpy at 298.15 K (kcal/mol): -2201.70317776
Atomization free energy at 298.15 K (kcal/mol): -2018.8978833891