Molecule SMILES: CCC1(C)CC1C(C)C
Rotational constants A, B, C (GHz): 2.45627, 0.93623, 0.88831
Dipole moment mu (Debye): 0.1004
Isotropic polarizability alpha (Bohr^3): 96.82
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3382
Electronic spatial extent r2 (Bohr^2): 1587.5675
Zero-point vibrational energy (Hartree): 0.249784
Internal energy at 0 K (Hartree): -353.563861
Internal energy at 298.15 K (Hartree): -353.552366
Enthalpy at 298.15 K (Hartree): -353.551422
Free energy at 298.15 K (Hartree): -353.600197
Heat capacity at 298.15 K (cal/mol K): 43.156
Atomization energy at 0 K (kcal/mol): -2471.129814491
Atomization energy at 298.15 K (kcal/mol): -2487.9131702051
Atomization enthalpy at 298.15 K (kcal/mol): -2503.326046263
Atomization free energy at 298.15 K (kcal/mol): -2291.448259922