Molecule SMILES: CC12CC3CC1C1C3C21
Rotational constants A, B, C (GHz): 2.72682, 1.99692, 1.79191
Dipole moment mu (Debye): 0.0981
Isotropic polarizability alpha (Bohr^3): 83.88
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.1003
HOMO-LUMO gap (Hartree): 0.35
Electronic spatial extent r2 (Bohr^2): 911.8175
Zero-point vibrational energy (Hartree): 0.18608
Internal energy at 0 K (Hartree): -349.947548
Internal energy at 298.15 K (Hartree): -349.940957
Enthalpy at 298.15 K (Hartree): -349.940013
Free energy at 298.15 K (Hartree): -349.977865
Heat capacity at 298.15 K (cal/mol K): 29.26
Atomization energy at 0 K (kcal/mol): -2085.415719916
Atomization energy at 298.15 K (kcal/mol): -2099.9450633021
Atomization enthalpy at 298.15 K (kcal/mol): -2111.79996333
Atomization free energy at 298.15 K (kcal/mol): -1942.0700739921