Molecule SMILES: CC12OC(=O)C1C2CO
Rotational constants A, B, C (GHz): 2.133, 1.53575, 1.05325
Dipole moment mu (Debye): 3.8078
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0039
HOMO-LUMO gap (Hartree): 0.2608
Electronic spatial extent r2 (Bohr^2): 1159.3516
Zero-point vibrational energy (Hartree): 0.134413
Internal energy at 0 K (Hartree): -458.959854
Internal energy at 298.15 K (Hartree): -458.95111
Enthalpy at 298.15 K (Hartree): -458.950166
Free energy at 298.15 K (Hartree): -458.993606
Heat capacity at 298.15 K (cal/mol K): 32.136
Atomization energy at 0 K (kcal/mol): -1683.7955272091
Atomization energy at 298.15 K (kcal/mol): -1693.4177502151
Atomization enthalpy at 298.15 K (kcal/mol): -1702.9006662231
Atomization free energy at 298.15 K (kcal/mol): -1568.579227228