Molecule SMILES: CC12CC3(CC(O)C13)C2
Rotational constants A, B, C (GHz): 2.88814, 1.47239, 1.22013
Dipole moment mu (Debye): 1.3028
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1113.9812
Zero-point vibrational energy (Hartree): 0.18214
Internal energy at 0 K (Hartree): -386.973994
Internal energy at 298.15 K (Hartree): -386.965723
Enthalpy at 298.15 K (Hartree): -386.964779
Free energy at 298.15 K (Hartree): -387.006085
Heat capacity at 298.15 K (cal/mol K): 33.775
Atomization energy at 0 K (kcal/mol): -1965.3349701671
Atomization energy at 298.15 K (kcal/mol): -1978.8094709241
Atomization enthalpy at 298.15 K (kcal/mol): -1990.664370952
Atomization free energy at 298.15 K (kcal/mol): -1822.8465015371