Molecule SMILES: CC12CC1(O)COCO2
Rotational constants A, B, C (GHz): 2.3368, 1.81873, 1.28702
Dipole moment mu (Debye): 1.681
Isotropic polarizability alpha (Bohr^3): 71.15
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.3118
Electronic spatial extent r2 (Bohr^2): 1031.4349
Zero-point vibrational energy (Hartree): 0.15864
Internal energy at 0 K (Hartree): -460.145001
Internal energy at 298.15 K (Hartree): -460.136511
Enthalpy at 298.15 K (Hartree): -460.135567
Free energy at 298.15 K (Hartree): -460.177503
Heat capacity at 298.15 K (cal/mol K): 33.165
Atomization energy at 0 K (kcal/mol): -1799.6343161181
Atomization energy at 298.15 K (kcal/mol): -1811.193031898
Atomization enthalpy at 298.15 K (kcal/mol): -1821.861939916
Atomization free energy at 298.15 K (kcal/mol): -1670.262668115