Molecule SMILES: CC12CC(C1)COCO2
Rotational constants A, B, C (GHz): 2.72861, 1.69345, 1.30859
Dipole moment mu (Debye): 1.8819
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3279
Electronic spatial extent r2 (Bohr^2): 1047.4008
Zero-point vibrational energy (Hartree): 0.184274
Internal energy at 0 K (Hartree): -424.219549
Internal energy at 298.15 K (Hartree): -424.211787
Enthalpy at 298.15 K (Hartree): -424.210843
Free energy at 298.15 K (Hartree): -424.251102
Heat capacity at 298.15 K (cal/mol K): 32.072
Atomization energy at 0 K (kcal/mol): -1982.747089899
Atomization energy at 298.15 K (kcal/mol): -1996.5403652281
Atomization enthalpy at 298.15 K (kcal/mol): -2008.3952652561
Atomization free energy at 298.15 K (kcal/mol): -1839.6649977551