Molecule SMILES: C12CC34CC(C3)C4(C1)C2
Rotational constants A, B, C (GHz): 3.12704, 1.78736, 1.76468
Dipole moment mu (Debye): 0.2649
Isotropic polarizability alpha (Bohr^3): 86.45
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0962
HOMO-LUMO gap (Hartree): 0.3519
Electronic spatial extent r2 (Bohr^2): 917.4075
Zero-point vibrational energy (Hartree): 0.186657
Internal energy at 0 K (Hartree): -349.864991
Internal energy at 298.15 K (Hartree): -349.858775
Enthalpy at 298.15 K (Hartree): -349.857831
Free energy at 298.15 K (Hartree): -349.894911
Heat capacity at 298.15 K (cal/mol K): 28.5
Atomization energy at 0 K (kcal/mol): -2033.610459403
Atomization energy at 298.15 K (kcal/mol): -2048.3751186641
Atomization enthalpy at 298.15 K (kcal/mol): -2060.230018692
Atomization free energy at 298.15 K (kcal/mol): -1890.015692406