Molecule SMILES: CCC1CC1CC(C)C
Rotational constants A, B, C (GHz): 3.34448, 0.69841, 0.63894
Dipole moment mu (Debye): 0.1644
Isotropic polarizability alpha (Bohr^3): 97.16
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0877
HOMO-LUMO gap (Hartree): 0.3479
Electronic spatial extent r2 (Bohr^2): 1944.7725
Zero-point vibrational energy (Hartree): 0.250468
Internal energy at 0 K (Hartree): -353.560256
Internal energy at 298.15 K (Hartree): -353.548863
Enthalpy at 298.15 K (Hartree): -353.547919
Free energy at 298.15 K (Hartree): -353.597462
Heat capacity at 298.15 K (cal/mol K): 42.087
Atomization energy at 0 K (kcal/mol): -2468.867644546
Atomization energy at 298.15 K (kcal/mol): -2485.7150061781
Atomization enthalpy at 298.15 K (kcal/mol): -2501.127882236
Atomization free energy at 298.15 K (kcal/mol): -2289.7320228071