Molecule SMILES: CCC12CC(C1)C21CC1
Rotational constants A, B, C (GHz): 2.67178, 1.33651, 1.14356
Dipole moment mu (Debye): 0.2393
Isotropic polarizability alpha (Bohr^3): 90.68
HOMO energy (Hartree): -0.262
LUMO energy (Hartree): 0.0936
HOMO-LUMO gap (Hartree): 0.3556
Electronic spatial extent r2 (Bohr^2): 1225.4745
Zero-point vibrational energy (Hartree): 0.205909
Internal energy at 0 K (Hartree): -351.095465
Internal energy at 298.15 K (Hartree): -351.086677
Enthalpy at 298.15 K (Hartree): -351.085733
Free energy at 298.15 K (Hartree): -351.128745
Heat capacity at 298.15 K (cal/mol K): 34.959
Atomization energy at 0 K (kcal/mol): -2177.892348755
Atomization energy at 298.15 K (kcal/mol): -2192.8201603561
Atomization enthalpy at 298.15 K (kcal/mol): -2205.861052394
Atomization free energy at 298.15 K (kcal/mol): -2023.035050226