Molecule SMILES: CC1C2OC2C(=O)C1C
Rotational constants A, B, C (GHz): 2.41121, 1.67003, 1.23997
Dipole moment mu (Debye): 2.9763
Isotropic polarizability alpha (Bohr^3): 74.48
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 1068.3027
Zero-point vibrational energy (Hartree): 0.158856
Internal energy at 0 K (Hartree): -423.040401
Internal energy at 298.15 K (Hartree): -423.031906
Enthalpy at 298.15 K (Hartree): -423.030962
Free energy at 298.15 K (Hartree): -423.073341
Heat capacity at 298.15 K (cal/mol K): 32.427
Atomization energy at 0 K (kcal/mol): -1870.672727481
Atomization energy at 298.15 K (kcal/mol): -1882.228933225
Atomization enthalpy at 298.15 K (kcal/mol): -1892.897841243
Atomization free energy at 298.15 K (kcal/mol): -1741.8319520921