Molecule SMILES: OC12CC3CC1C23
Rotational constants A, B, C (GHz): 5.33869, 2.82285, 2.42413
Dipole moment mu (Debye): 1.1259
Isotropic polarizability alpha (Bohr^3): 59.95
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 601.6966
Zero-point vibrational energy (Hartree): 0.126184
Internal energy at 0 K (Hartree): -308.459279
Internal energy at 298.15 K (Hartree): -308.453652
Enthalpy at 298.15 K (Hartree): -308.452708
Free energy at 298.15 K (Hartree): -308.48816
Heat capacity at 298.15 K (cal/mol K): 23.1
Atomization energy at 0 K (kcal/mol): -1450.728016956
Atomization energy at 298.15 K (kcal/mol): -1460.529080027
Atomization enthalpy at 298.15 K (kcal/mol): -1468.827259043
Atomization free energy at 298.15 K (kcal/mol): -1351.22140479