Molecule SMILES: CCC1(C)C(C)C1(C)C
Rotational constants A, B, C (GHz): 1.9693, 1.28605, 1.09837
Dipole moment mu (Debye): 0.081
Isotropic polarizability alpha (Bohr^3): 96.57
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0771
HOMO-LUMO gap (Hartree): 0.3224
Electronic spatial extent r2 (Bohr^2): 1377.6347
Zero-point vibrational energy (Hartree): 0.249093
Internal energy at 0 K (Hartree): -353.560593
Internal energy at 298.15 K (Hartree): -353.54871
Enthalpy at 298.15 K (Hartree): -353.547766
Free energy at 298.15 K (Hartree): -353.596744
Heat capacity at 298.15 K (cal/mol K): 44.374
Atomization energy at 0 K (kcal/mol): -2469.079115079
Atomization energy at 298.15 K (kcal/mol): -2485.6189973011
Atomization enthalpy at 298.15 K (kcal/mol): -2501.031873359
Atomization free energy at 298.15 K (kcal/mol): -2289.2814713451