Molecule SMILES: CC12COCC3C(O1)C23
Rotational constants A, B, C (GHz): 2.71452, 1.92639, 1.45118
Dipole moment mu (Debye): 2.5426
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 957.5574
Zero-point vibrational energy (Hartree): 0.160252
Internal energy at 0 K (Hartree): -422.987586
Internal energy at 298.15 K (Hartree): -422.980212
Enthalpy at 298.15 K (Hartree): -422.979267
Free energy at 298.15 K (Hartree): -423.018873
Heat capacity at 298.15 K (cal/mol K): 30.011
Atomization energy at 0 K (kcal/mol): -1837.5308396461
Atomization energy at 298.15 K (kcal/mol): -1849.790482979
Atomization enthalpy at 298.15 K (kcal/mol): -1860.458763488
Atomization free energy at 298.15 K (kcal/mol): -1707.65279188