Molecule SMILES: CC12CC(O)CC1C2O
Rotational constants A, B, C (GHz): 2.36157, 1.5317, 1.32666
Dipole moment mu (Debye): 2.9414
Isotropic polarizability alpha (Bohr^3): 77.87
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1094.4562
Zero-point vibrational energy (Hartree): 0.18333
Internal energy at 0 K (Hartree): -424.227201
Internal energy at 298.15 K (Hartree): -424.218576
Enthalpy at 298.15 K (Hartree): -424.217632
Free energy at 298.15 K (Hartree): -424.259777
Heat capacity at 298.15 K (cal/mol K): 34.549
Atomization energy at 0 K (kcal/mol): -1987.5487887671
Atomization energy at 298.15 K (kcal/mol): -2000.800523829
Atomization enthalpy at 298.15 K (kcal/mol): -2012.655423857
Atomization free energy at 298.15 K (kcal/mol): -1845.10863833