Molecule SMILES: CC1C2CCC12C
Rotational constants A, B, C (GHz): 3.38628, 2.72821, 2.05233
Dipole moment mu (Debye): 0.2271
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0916
HOMO-LUMO gap (Hartree): 0.331
Electronic spatial extent r2 (Bohr^2): 754.5596
Zero-point vibrational energy (Hartree): 0.171811
Internal energy at 0 K (Hartree): -273.76442
Internal energy at 298.15 K (Hartree): -273.757051
Enthalpy at 298.15 K (Hartree): -273.756107
Free energy at 298.15 K (Hartree): -273.795136
Heat capacity at 298.15 K (cal/mol K): 28.482
Atomization energy at 0 K (kcal/mol): -1778.19735366
Atomization energy at 298.15 K (kcal/mol): -1790.460134538
Atomization enthalpy at 298.15 K (kcal/mol): -1801.130297574
Atomization free energy at 298.15 K (kcal/mol): -1653.356320637