Molecule SMILES: OC12CC1C(O)(C2)C=O
Rotational constants A, B, C (GHz): 3.40125, 1.19072, 1.04924
Dipole moment mu (Debye): 2.5814
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2224
Electronic spatial extent r2 (Bohr^2): 1148.9345
Zero-point vibrational energy (Hartree): 0.133569
Internal energy at 0 K (Hartree): -458.936153
Internal energy at 298.15 K (Hartree): -458.927586
Enthalpy at 298.15 K (Hartree): -458.926641
Free energy at 298.15 K (Hartree): -458.969242
Heat capacity at 298.15 K (cal/mol K): 32.763
Atomization energy at 0 K (kcal/mol): -1668.9229364001
Atomization energy at 298.15 K (kcal/mol): -1678.656228499
Atomization enthalpy at 298.15 K (kcal/mol): -1688.138516998
Atomization free energy at 298.15 K (kcal/mol): -1553.2905979521