Molecule SMILES: CC12CC3(C)C1OC23C
Rotational constants A, B, C (GHz): 2.34363, 1.65989, 1.43889
Dipole moment mu (Debye): 1.6941
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1071.4969
Zero-point vibrational energy (Hartree): 0.179973
Internal energy at 0 K (Hartree): -387.025522
Internal energy at 298.15 K (Hartree): -387.016404
Enthalpy at 298.15 K (Hartree): -387.01546
Free energy at 298.15 K (Hartree): -387.058426
Heat capacity at 298.15 K (cal/mol K): 35.478
Atomization energy at 0 K (kcal/mol): -1997.6692539191
Atomization energy at 298.15 K (kcal/mol): -2010.6122545531
Atomization enthalpy at 298.15 K (kcal/mol): -2022.467154581
Atomization free energy at 298.15 K (kcal/mol): -1855.6909501061