Molecule SMILES: CCC1(C)CC(C)C1
Rotational constants A, B, C (GHz): 3.56281, 1.24437, 1.14051
Dipole moment mu (Debye): 0.0582
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3543
Electronic spatial extent r2 (Bohr^2): 1223.7619
Zero-point vibrational energy (Hartree): 0.222323
Internal energy at 0 K (Hartree): -314.277944
Internal energy at 298.15 K (Hartree): -314.268337
Enthalpy at 298.15 K (Hartree): -314.267393
Free energy at 298.15 K (Hartree): -314.311713
Heat capacity at 298.15 K (cal/mol K): 36.734
Atomization energy at 0 K (kcal/mol): -2195.9049946
Atomization energy at 298.15 K (kcal/mol): -2211.206801565
Atomization enthalpy at 298.15 K (kcal/mol): -2224.841317117
Atomization free energy at 298.15 K (kcal/mol): -2037.110704605