Molecule SMILES: CCC1CC1C
Rotational constants A, B, C (GHz): 6.69746, 2.14548, 1.86009
Dipole moment mu (Debye): 0.117
Isotropic polarizability alpha (Bohr^3): 64.01
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.094
HOMO-LUMO gap (Hartree): 0.357
Electronic spatial extent r2 (Bohr^2): 743.8195
Zero-point vibrational energy (Hartree): 0.165775
Internal energy at 0 K (Hartree): -235.694798
Internal energy at 298.15 K (Hartree): -235.687424
Enthalpy at 298.15 K (Hartree): -235.686479
Free energy at 298.15 K (Hartree): -235.72575
Heat capacity at 298.15 K (cal/mol K): 26.871
Atomization energy at 0 K (kcal/mol): -1638.35697301
Atomization energy at 298.15 K (kcal/mol): -1649.72743609
Atomization enthalpy at 298.15 K (kcal/mol): -1659.804603121
Atomization free energy at 298.15 K (kcal/mol): -1522.791150516