Molecule SMILES: OC12CC1C(OC2)C=O
Rotational constants A, B, C (GHz): 2.91594, 1.32164, 1.26884
Dipole moment mu (Debye): 3.4345
Isotropic polarizability alpha (Bohr^3): 68.33
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): -0.0255
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1060.156
Zero-point vibrational energy (Hartree): 0.13487
Internal energy at 0 K (Hartree): -458.949637
Internal energy at 298.15 K (Hartree): -458.941493
Enthalpy at 298.15 K (Hartree): -458.940549
Free energy at 298.15 K (Hartree): -458.982433
Heat capacity at 298.15 K (cal/mol K): 30.785
Atomization energy at 0 K (kcal/mol): -1677.3842677561
Atomization energy at 298.15 K (kcal/mol): -1687.3829961621
Atomization enthalpy at 298.15 K (kcal/mol): -1696.86591217
Atomization free energy at 298.15 K (kcal/mol): -1561.5680691711