Molecule SMILES: CC12CC(CO)(O1)C2=O
Rotational constants A, B, C (GHz): 3.04424, 1.28082, 1.07904
Dipole moment mu (Debye): 2.0369
Isotropic polarizability alpha (Bohr^3): 69.69
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 1155.0774
Zero-point vibrational energy (Hartree): 0.133056
Internal energy at 0 K (Hartree): -458.909665
Internal energy at 298.15 K (Hartree): -458.900574
Enthalpy at 298.15 K (Hartree): -458.89963
Free energy at 298.15 K (Hartree): -458.943867
Heat capacity at 298.15 K (cal/mol K): 32.929
Atomization energy at 0 K (kcal/mol): -1652.3014780081
Atomization energy at 298.15 K (kcal/mol): -1661.7059553911
Atomization enthalpy at 298.15 K (kcal/mol): -1671.1888713991
Atomization free energy at 298.15 K (kcal/mol): -1537.3675570771