Molecule SMILES: CC1=C(C)C2CCC1C2
Rotational constants A, B, C (GHz): 2.2521, 1.72036, 1.30872
Dipole moment mu (Debye): 0.1957
Isotropic polarizability alpha (Bohr^3): 91.13
HOMO energy (Hartree): -0.2111
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1124.9112
Zero-point vibrational energy (Hartree): 0.207956
Internal energy at 0 K (Hartree): -351.18747
Internal energy at 298.15 K (Hartree): -351.178929
Enthalpy at 298.15 K (Hartree): -351.177985
Free energy at 298.15 K (Hartree): -351.220053
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -2235.6263143001
Atomization energy at 298.15 K (kcal/mol): -2250.7091206241
Atomization enthalpy at 298.15 K (kcal/mol): -2263.750012662
Atomization free energy at 298.15 K (kcal/mol): -2080.3316419981