Molecule SMILES: C1CC2C3CC(C3)CC12
Rotational constants A, B, C (GHz): 2.86093, 1.68402, 1.41832
Dipole moment mu (Debye): 0.11
Isotropic polarizability alpha (Bohr^3): 87.32
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3439
Electronic spatial extent r2 (Bohr^2): 1037.0612
Zero-point vibrational energy (Hartree): 0.210496
Internal energy at 0 K (Hartree): -351.148044
Internal energy at 298.15 K (Hartree): -351.140937
Enthalpy at 298.15 K (Hartree): -351.139993
Free energy at 298.15 K (Hartree): -351.179141
Heat capacity at 298.15 K (cal/mol K): 30.637
Atomization energy at 0 K (kcal/mol): -2210.8861444661
Atomization energy at 298.15 K (kcal/mol): -2226.8687986961
Atomization enthalpy at 298.15 K (kcal/mol): -2239.909690734
Atomization free energy at 298.15 K (kcal/mol): -2054.6589937901