Molecule SMILES: CCC1CC=CC2CC12
Rotational constants A, B, C (GHz): 2.98075, 1.22831, 0.96759
Dipole moment mu (Debye): 0.3798
Isotropic polarizability alpha (Bohr^3): 90.55
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1312.8701
Zero-point vibrational energy (Hartree): 0.207665
Internal energy at 0 K (Hartree): -351.165909
Internal energy at 298.15 K (Hartree): -351.157199
Enthalpy at 298.15 K (Hartree): -351.156255
Free energy at 298.15 K (Hartree): -351.199173
Heat capacity at 298.15 K (cal/mol K): 34.529
Atomization energy at 0 K (kcal/mol): -2222.096592751
Atomization energy at 298.15 K (kcal/mol): -2237.0733500541
Atomization enthalpy at 298.15 K (kcal/mol): -2250.114242092
Atomization free energy at 298.15 K (kcal/mol): -2067.229254078