Molecule SMILES: OC12CC1(C=O)C1OC21
Rotational constants A, B, C (GHz): 2.63604, 1.6364, 1.34594
Dipole moment mu (Debye): 3.2204
Isotropic polarizability alpha (Bohr^3): 66.72
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 963.5682
Zero-point vibrational energy (Hartree): 0.110869
Internal energy at 0 K (Hartree): -457.706403
Internal energy at 298.15 K (Hartree): -457.698747
Enthalpy at 298.15 K (Hartree): -457.697802
Free energy at 298.15 K (Hartree): -457.738564
Heat capacity at 298.15 K (cal/mol K): 29.118
Atomization energy at 0 K (kcal/mol): -1525.0953635641
Atomization energy at 298.15 K (kcal/mol): -1533.623210874
Atomization enthalpy at 298.15 K (kcal/mol): -1541.919507363
Atomization free energy at 298.15 K (kcal/mol): -1422.2516585361