Molecule SMILES: OC1C2CC3CC2C13
Rotational constants A, B, C (GHz): 4.27, 2.03047, 1.91892
Dipole moment mu (Debye): 1.3002
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3327
Electronic spatial extent r2 (Bohr^2): 775.1655
Zero-point vibrational energy (Hartree): 0.156961
Internal energy at 0 K (Hartree): -347.770125
Internal energy at 298.15 K (Hartree): -347.764041
Enthalpy at 298.15 K (Hartree): -347.763097
Free energy at 298.15 K (Hartree): -347.799877
Heat capacity at 298.15 K (cal/mol K): 25.766
Atomization energy at 0 K (kcal/mol): -1741.596008708
Atomization energy at 298.15 K (kcal/mol): -1753.776585907
Atomization enthalpy at 298.15 K (kcal/mol): -1763.853125429
Atomization free energy at 298.15 K (kcal/mol): -1620.137876704