Molecule SMILES: C1CC12CC3(C2)CC3
Rotational constants A, B, C (GHz): 5.48665, 1.27567, 1.26062
Dipole moment mu (Debye): 0.0002
Isotropic polarizability alpha (Bohr^3): 80.09
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0866
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1066.2397
Zero-point vibrational energy (Hartree): 0.177152
Internal energy at 0 K (Hartree): -311.829618
Internal energy at 298.15 K (Hartree): -311.821936
Enthalpy at 298.15 K (Hartree): -311.820991
Free energy at 298.15 K (Hartree): -311.863009
Heat capacity at 298.15 K (cal/mol K): 30.317
Atomization energy at 0 K (kcal/mol): -1915.261634494
Atomization energy at 298.15 K (kcal/mol): -1928.2171853081
Atomization enthalpy at 298.15 K (kcal/mol): -1939.479089331
Atomization free energy at 298.15 K (kcal/mol): -1782.972069641