Molecule SMILES: CC1OC2CC(=O)CC12
Rotational constants A, B, C (GHz): 2.635, 1.48937, 1.26941
Dipole moment mu (Debye): 3.1588
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1071.4937
Zero-point vibrational energy (Hartree): 0.159542
Internal energy at 0 K (Hartree): -423.049481
Internal energy at 298.15 K (Hartree): -423.041475
Enthalpy at 298.15 K (Hartree): -423.040531
Free energy at 298.15 K (Hartree): -423.082485
Heat capacity at 298.15 K (cal/mol K): 30.905
Atomization energy at 0 K (kcal/mol): -1876.3705092011
Atomization energy at 298.15 K (kcal/mol): -1888.233566846
Atomization enthalpy at 298.15 K (kcal/mol): -1898.902474864
Atomization free energy at 298.15 K (kcal/mol): -1747.5698943881