Molecule SMILES: CC1CC23CC(C2)C13
Rotational constants A, B, C (GHz): 4.10937, 1.82864, 1.67487
Dipole moment mu (Debye): 0.3616
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 882.547
Zero-point vibrational energy (Hartree): 0.178424
Internal energy at 0 K (Hartree): -311.750292
Internal energy at 298.15 K (Hartree): -311.743376
Enthalpy at 298.15 K (Hartree): -311.742432
Free energy at 298.15 K (Hartree): -311.780851
Heat capacity at 298.15 K (cal/mol K): 28.7
Atomization energy at 0 K (kcal/mol): -1865.48385556
Atomization energy at 298.15 K (kcal/mol): -1878.9200782681
Atomization enthalpy at 298.15 K (kcal/mol): -1890.1826098
Atomization free energy at 298.15 K (kcal/mol): -1731.417185219