Molecule SMILES: CC(O)C1(C)COC1=O
Rotational constants A, B, C (GHz): 2.1029, 1.45539, 1.41396
Dipole moment mu (Debye): 3.3014
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.2692
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1086.5531
Zero-point vibrational energy (Hartree): 0.157575
Internal energy at 0 K (Hartree): -460.193811
Internal energy at 298.15 K (Hartree): -460.184326
Enthalpy at 298.15 K (Hartree): -460.183382
Free energy at 298.15 K (Hartree): -460.227888
Heat capacity at 298.15 K (cal/mol K): 34.972
Atomization energy at 0 K (kcal/mol): -1830.2630304081
Atomization energy at 298.15 K (kcal/mol): -1841.1973747331
Atomization enthalpy at 298.15 K (kcal/mol): -1851.866282751
Atomization free energy at 298.15 K (kcal/mol): -1701.8797090801