Molecule SMILES: CC12OC3C1C2C3CO
Rotational constants A, B, C (GHz): 4.75074, 1.06674, 0.98949
Dipole moment mu (Debye): 2.9258
Isotropic polarizability alpha (Bohr^3): 75.24
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1241.0006
Zero-point vibrational energy (Hartree): 0.158159
Internal energy at 0 K (Hartree): -422.95469
Internal energy at 298.15 K (Hartree): -422.946259
Enthalpy at 298.15 K (Hartree): -422.945315
Free energy at 298.15 K (Hartree): -422.9876
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1816.8883035821
Atomization energy at 298.15 K (kcal/mol): -1828.4846699021
Atomization enthalpy at 298.15 K (kcal/mol): -1839.15357792
Atomization free energy at 298.15 K (kcal/mol): -1688.028702923