Molecule SMILES: OC12CC(COC1)C2=O
Rotational constants A, B, C (GHz): 2.41215, 1.8221, 1.41077
Dipole moment mu (Debye): 1.5025
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 958.5502
Zero-point vibrational energy (Hartree): 0.136588
Internal energy at 0 K (Hartree): -458.961614
Internal energy at 298.15 K (Hartree): -458.95395
Enthalpy at 298.15 K (Hartree): -458.953005
Free energy at 298.15 K (Hartree): -458.993466
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1684.8999430491
Atomization energy at 298.15 K (kcal/mol): -1695.1998757751
Atomization enthalpy at 298.15 K (kcal/mol): -1704.6821642741
Atomization free energy at 298.15 K (kcal/mol): -1568.4913759681