Molecule SMILES: CC1(CO)COCO1
Rotational constants A, B, C (GHz): 3.21545, 1.69496, 1.55542
Dipole moment mu (Debye): 1.6757
Isotropic polarizability alpha (Bohr^3): 63.12
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): 0.0826
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 911.7197
Zero-point vibrational energy (Hartree): 0.153629
Internal energy at 0 K (Hartree): -422.075615
Internal energy at 298.15 K (Hartree): -422.067476
Enthalpy at 298.15 K (Hartree): -422.066532
Free energy at 298.15 K (Hartree): -422.10817
Heat capacity at 298.15 K (cal/mol K): 30.118
Atomization energy at 0 K (kcal/mol): -1659.9420275921
Atomization energy at 298.15 K (kcal/mol): -1670.831818778
Atomization enthalpy at 298.15 K (kcal/mol): -1680.9083583
Atomization free energy at 298.15 K (kcal/mol): -1539.730755971