Molecule SMILES: CC12CC3CCCC1C23
Rotational constants A, B, C (GHz): 2.92081, 1.52519, 1.27125
Dipole moment mu (Debye): 0.1124
Isotropic polarizability alpha (Bohr^3): 88.79
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1118.2298
Zero-point vibrational energy (Hartree): 0.209207
Internal energy at 0 K (Hartree): -351.151901
Internal energy at 298.15 K (Hartree): -351.14406
Enthalpy at 298.15 K (Hartree): -351.143115
Free energy at 298.15 K (Hartree): -351.183594
Heat capacity at 298.15 K (cal/mol K): 32.72
Atomization energy at 0 K (kcal/mol): -2213.3064466791
Atomization energy at 298.15 K (kcal/mol): -2228.8285093031
Atomization enthalpy at 298.15 K (kcal/mol): -2241.868773832
Atomization free energy at 298.15 K (kcal/mol): -2057.4532913671