Molecule SMILES: C1C2C3CC1CCC23
Rotational constants A, B, C (GHz): 2.88187, 2.67908, 2.23106
Dipole moment mu (Debye): 0.027
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.334
Electronic spatial extent r2 (Bohr^2): 765.7837
Zero-point vibrational energy (Hartree): 0.182552
Internal energy at 0 K (Hartree): -311.893064
Internal energy at 298.15 K (Hartree): -311.886993
Enthalpy at 298.15 K (Hartree): -311.886049
Free energy at 298.15 K (Hartree): -311.922932
Heat capacity at 298.15 K (cal/mol K): 25.89
Atomization energy at 0 K (kcal/mol): -1955.074570508
Atomization energy at 298.15 K (kcal/mol): -1969.0410383211
Atomization enthalpy at 298.15 K (kcal/mol): -1980.303569853
Atomization free energy at 298.15 K (kcal/mol): -1820.574291448