Molecule SMILES: O=CCC12CC1CCC2
Rotational constants A, B, C (GHz): 3.65985, 0.99886, 0.89446
Dipole moment mu (Debye): 2.8225
Isotropic polarizability alpha (Bohr^3): 82.65
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 1355.3913
Zero-point vibrational energy (Hartree): 0.183047
Internal energy at 0 K (Hartree): -387.107894
Internal energy at 298.15 K (Hartree): -387.099258
Enthalpy at 298.15 K (Hartree): -387.098314
Free energy at 298.15 K (Hartree): -387.141902
Heat capacity at 298.15 K (cal/mol K): 32.858
Atomization energy at 0 K (kcal/mol): -2049.358425267
Atomization energy at 298.15 K (kcal/mol): -2062.6038852391
Atomization enthalpy at 298.15 K (kcal/mol): -2074.458785267
Atomization free energy at 298.15 K (kcal/mol): -1908.07289139