Molecule SMILES: OC1CC2C3CC(C1)C23
Rotational constants A, B, C (GHz): 2.63501, 1.69378, 1.50154
Dipole moment mu (Debye): 1.3815
Isotropic polarizability alpha (Bohr^3): 80.71
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3166
Electronic spatial extent r2 (Bohr^2): 997.8114
Zero-point vibrational energy (Hartree): 0.18587
Internal energy at 0 K (Hartree): -387.071028
Internal energy at 298.15 K (Hartree): -387.063607
Enthalpy at 298.15 K (Hartree): -387.062663
Free energy at 298.15 K (Hartree): -387.102429
Heat capacity at 298.15 K (cal/mol K): 31.057
Atomization energy at 0 K (kcal/mol): -2026.2246784731
Atomization energy at 298.15 K (kcal/mol): -2040.2325618801
Atomization enthalpy at 298.15 K (kcal/mol): -2052.087461908
Atomization free energy at 298.15 K (kcal/mol): -1883.303228633