Molecule SMILES: CC1C2COC(=O)CC12
Rotational constants A, B, C (GHz): 2.49552, 1.49039, 1.39543
Dipole moment mu (Debye): 4.3469
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1048.1234
Zero-point vibrational energy (Hartree): 0.160429
Internal energy at 0 K (Hartree): -423.057583
Internal energy at 298.15 K (Hartree): -423.049268
Enthalpy at 298.15 K (Hartree): -423.048323
Free energy at 298.15 K (Hartree): -423.090731
Heat capacity at 298.15 K (cal/mol K): 31.255
Atomization energy at 0 K (kcal/mol): -1881.4545871191
Atomization energy at 298.15 K (kcal/mol): -1893.123744483
Atomization enthalpy at 298.15 K (kcal/mol): -1903.792024992
Atomization free energy at 298.15 K (kcal/mol): -1752.744333602