Molecule SMILES: CC1CC2C3CC(C3)C12
Rotational constants A, B, C (GHz): 3.05063, 1.5253, 1.35773
Dipole moment mu (Debye): 0.1211
Isotropic polarizability alpha (Bohr^3): 88.15
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.0841
HOMO-LUMO gap (Hartree): 0.3542
Electronic spatial extent r2 (Bohr^2): 1077.944
Zero-point vibrational energy (Hartree): 0.209492
Internal energy at 0 K (Hartree): -351.133973
Internal energy at 298.15 K (Hartree): -351.126564
Enthalpy at 298.15 K (Hartree): -351.12562
Free energy at 298.15 K (Hartree): -351.165329
Heat capacity at 298.15 K (cal/mol K): 31.602
Atomization energy at 0 K (kcal/mol): -2202.0564653271
Atomization energy at 298.15 K (kcal/mol): -2217.8496118391
Atomization enthalpy at 298.15 K (kcal/mol): -2230.890503877
Atomization free energy at 298.15 K (kcal/mol): -2045.991839482