Molecule SMILES: CC1C2C3CC3C1C2C
Rotational constants A, B, C (GHz): 2.57199, 1.62402, 1.26809
Dipole moment mu (Debye): 0.3237
Isotropic polarizability alpha (Bohr^3): 88.91
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 1122.9426
Zero-point vibrational energy (Hartree): 0.207929
Internal energy at 0 K (Hartree): -351.110383
Internal energy at 298.15 K (Hartree): -351.102188
Enthalpy at 298.15 K (Hartree): -351.101244
Free energy at 298.15 K (Hartree): -351.142478
Heat capacity at 298.15 K (cal/mol K): 33.861
Atomization energy at 0 K (kcal/mol): -2187.2535280171
Atomization energy at 298.15 K (kcal/mol): -2202.5534524551
Atomization enthalpy at 298.15 K (kcal/mol): -2215.594344493
Atomization free energy at 298.15 K (kcal/mol): -2031.652631323