Molecule SMILES: OC12CC(C1)(C2)C=O
Rotational constants A, B, C (GHz): 5.49273, 1.33977, 1.30551
Dipole moment mu (Debye): 3.4648
Isotropic polarizability alpha (Bohr^3): 66.87
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 951.3944
Zero-point vibrational energy (Hartree): 0.129772
Internal energy at 0 K (Hartree): -383.699312
Internal energy at 298.15 K (Hartree): -383.691976
Enthalpy at 298.15 K (Hartree): -383.691032
Free energy at 298.15 K (Hartree): -383.730977
Heat capacity at 298.15 K (cal/mol K): 27.855
Atomization energy at 0 K (kcal/mol): -1560.8269810421
Atomization energy at 298.15 K (kcal/mol): -1570.4441839761
Atomization enthalpy at 298.15 K (kcal/mol): -1579.334731488
Atomization free energy at 298.15 K (kcal/mol): -1453.684211855