Molecule SMILES: CC12CCC1CC=CC2
Rotational constants A, B, C (GHz): 2.32101, 1.67261, 1.37514
Dipole moment mu (Debye): 0.221
Isotropic polarizability alpha (Bohr^3): 89.22
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0259
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1095.7134
Zero-point vibrational energy (Hartree): 0.207536
Internal energy at 0 K (Hartree): -351.168173
Internal energy at 298.15 K (Hartree): -351.159727
Enthalpy at 298.15 K (Hartree): -351.158782
Free energy at 298.15 K (Hartree): -351.201046
Heat capacity at 298.15 K (cal/mol K): 34.058
Atomization energy at 0 K (kcal/mol): -2223.5172731271
Atomization energy at 298.15 K (kcal/mol): -2238.6596928061
Atomization enthalpy at 298.15 K (kcal/mol): -2251.699957335
Atomization free energy at 298.15 K (kcal/mol): -2068.4045784351