Molecule SMILES: CCC1C(C)C1C(C)C
Rotational constants A, B, C (GHz): 2.2453, 1.05826, 0.84148
Dipole moment mu (Debye): 0.0998
Isotropic polarizability alpha (Bohr^3): 96.48
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1573.1059
Zero-point vibrational energy (Hartree): 0.250193
Internal energy at 0 K (Hartree): -353.559995
Internal energy at 298.15 K (Hartree): -353.548423
Enthalpy at 298.15 K (Hartree): -353.547479
Free energy at 298.15 K (Hartree): -353.59661
Heat capacity at 298.15 K (cal/mol K): 42.813
Atomization energy at 0 K (kcal/mol): -2468.7038646971
Atomization energy at 298.15 K (kcal/mol): -2485.4389022181
Atomization enthalpy at 298.15 K (kcal/mol): -2500.851778276
Atomization free energy at 298.15 K (kcal/mol): -2289.1973851391