Molecule SMILES: CC12CC3(OCC13)C=C2
Rotational constants A, B, C (GHz): 3.21248, 1.57552, 1.44858
Dipole moment mu (Debye): 2.0395
Isotropic polarizability alpha (Bohr^3): 80.32
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 989.2364
Zero-point vibrational energy (Hartree): 0.159033
Internal energy at 0 K (Hartree): -385.762318
Internal energy at 298.15 K (Hartree): -385.755001
Enthalpy at 298.15 K (Hartree): -385.754057
Free energy at 298.15 K (Hartree): -385.793331
Heat capacity at 298.15 K (cal/mol K): 30.891
Atomization energy at 0 K (kcal/mol): -1832.848994997
Atomization energy at 298.15 K (kcal/mol): -1845.145033852
Atomization enthalpy at 298.15 K (kcal/mol): -1855.81394187
Atomization free energy at 298.15 K (kcal/mol): -1703.0550334371