Molecule SMILES: CC12CC1CCC2
Rotational constants A, B, C (GHz): 4.35147, 2.52978, 2.07111
Dipole moment mu (Debye): 0.1615
Isotropic polarizability alpha (Bohr^3): 70.51
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0893
HOMO-LUMO gap (Hartree): 0.342
Electronic spatial extent r2 (Bohr^2): 729.8344
Zero-point vibrational energy (Hartree): 0.173815
Internal energy at 0 K (Hartree): -273.796695
Internal energy at 298.15 K (Hartree): -273.790045
Enthalpy at 298.15 K (Hartree): -273.789101
Free energy at 298.15 K (Hartree): -273.826619
Heat capacity at 298.15 K (cal/mol K): 26.781
Atomization energy at 0 K (kcal/mol): -1798.450206635
Atomization energy at 298.15 K (kcal/mol): -1811.1641664841
Atomization enthalpy at 298.15 K (kcal/mol): -1821.83432952
Atomization free energy at 298.15 K (kcal/mol): -1673.112186484