Molecule SMILES: C1C2CC3CC2C13
Rotational constants A, B, C (GHz): 4.62141, 3.43464, 3.01301
Dipole moment mu (Debye): 0.0707
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.1042
HOMO-LUMO gap (Hartree): 0.3728
Electronic spatial extent r2 (Bohr^2): 571.2402
Zero-point vibrational energy (Hartree): 0.152423
Internal energy at 0 K (Hartree): -272.551442
Internal energy at 298.15 K (Hartree): -272.546569
Enthalpy at 298.15 K (Hartree): -272.545625
Free energy at 298.15 K (Hartree): -272.579624
Heat capacity at 298.15 K (cal/mol K): 21.303
Atomization energy at 0 K (kcal/mol): -1644.894361772
Atomization energy at 298.15 K (kcal/mol): -1656.946299626
Atomization enthalpy at 298.15 K (kcal/mol): -1666.430470652
Atomization free energy at 298.15 K (kcal/mol): -1531.8341827151