Molecule SMILES: CC1COC(=O)C1
Rotational constants A, B, C (GHz): 6.08998, 1.98634, 1.58363
Dipole moment mu (Debye): 4.4525
Isotropic polarizability alpha (Bohr^3): 56.82
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 770.8415
Zero-point vibrational energy (Hartree): 0.126141
Internal energy at 0 K (Hartree): -345.709596
Internal energy at 298.15 K (Hartree): -345.703023
Enthalpy at 298.15 K (Hartree): -345.702079
Free energy at 298.15 K (Hartree): -345.740109
Heat capacity at 298.15 K (cal/mol K): 24.142
Atomization energy at 0 K (kcal/mol): -1471.128334546
Atomization energy at 298.15 K (kcal/mol): -1480.335146594
Atomization enthalpy at 298.15 K (kcal/mol): -1488.63332561
Atomization free energy at 298.15 K (kcal/mol): -1372.389793396