Molecule SMILES: CCC1(CC1)C
Rotational constants A, B, C (GHz): 5.14779, 2.74148, 2.30804
Dipole moment mu (Debye): 0.1151
Isotropic polarizability alpha (Bohr^3): 63.52
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0859
HOMO-LUMO gap (Hartree): 0.3486
Electronic spatial extent r2 (Bohr^2): 658.7763
Zero-point vibrational energy (Hartree): 0.165551
Internal energy at 0 K (Hartree): -235.696677
Internal energy at 298.15 K (Hartree): -235.689426
Enthalpy at 298.15 K (Hartree): -235.688482
Free energy at 298.15 K (Hartree): -235.727158
Heat capacity at 298.15 K (cal/mol K): 27.138
Atomization energy at 0 K (kcal/mol): -1639.536062421
Atomization energy at 298.15 K (kcal/mol): -1650.983709108
Atomization enthalpy at 298.15 K (kcal/mol): -1661.061503648
Atomization free energy at 298.15 K (kcal/mol): -1523.674683188