Molecule SMILES: CCC12CC3C1CC23C
Rotational constants A, B, C (GHz): 2.57052, 1.35197, 1.30367
Dipole moment mu (Debye): 0.2908
Isotropic polarizability alpha (Bohr^3): 90.34
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0928
HOMO-LUMO gap (Hartree): 0.3609
Electronic spatial extent r2 (Bohr^2): 1180.0421
Zero-point vibrational energy (Hartree): 0.20529
Internal energy at 0 K (Hartree): -351.098324
Internal energy at 298.15 K (Hartree): -351.08938
Enthalpy at 298.15 K (Hartree): -351.088436
Free energy at 298.15 K (Hartree): -351.13159
Heat capacity at 298.15 K (cal/mol K): 35.241
Atomization energy at 0 K (kcal/mol): -2179.686396986
Atomization energy at 298.15 K (kcal/mol): -2194.5163171831
Atomization enthalpy at 298.15 K (kcal/mol): -2207.557209221
Atomization free energy at 298.15 K (kcal/mol): -2024.8203133311