Molecule SMILES: CC1(COCO1)C
Rotational constants A, B, C (GHz): 4.16709, 2.34578, 2.25403
Dipole moment mu (Debye): 1.2671
Isotropic polarizability alpha (Bohr^3): 59.62
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 702.565
Zero-point vibrational energy (Hartree): 0.147852
Internal energy at 0 K (Hartree): -346.863396
Internal energy at 298.15 K (Hartree): -346.856044
Enthalpy at 298.15 K (Hartree): -346.855099
Free energy at 298.15 K (Hartree): -346.894725
Heat capacity at 298.15 K (cal/mol K): 27.023
Atomization energy at 0 K (kcal/mol): -1567.2965988321
Atomization energy at 298.15 K (kcal/mol): -1577.791686857
Atomization enthalpy at 298.15 K (kcal/mol): -1587.275230374
Atomization free energy at 298.15 K (kcal/mol): -1455.699143254