Molecule SMILES: CC1C2OC(=O)C12C
Rotational constants A, B, C (GHz): 2.61812, 2.20222, 1.68023
Dipole moment mu (Debye): 4.168
Isotropic polarizability alpha (Bohr^3): 64.76
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 855.2524
Zero-point vibrational energy (Hartree): 0.129252
Internal energy at 0 K (Hartree): -383.747015
Internal energy at 298.15 K (Hartree): -383.739199
Enthalpy at 298.15 K (Hartree): -383.738254
Free energy at 298.15 K (Hartree): -383.778976
Heat capacity at 298.15 K (cal/mol K): 28.625
Atomization energy at 0 K (kcal/mol): -1590.761042869
Atomization energy at 298.15 K (kcal/mol): -1600.077041483
Atomization enthalpy at 298.15 K (kcal/mol): -1608.966961486
Atomization free energy at 298.15 K (kcal/mol): -1483.804016346