Molecule SMILES: O=C1CC2C3OC3CC12
Rotational constants A, B, C (GHz): 2.87297, 1.70991, 1.50035
Dipole moment mu (Debye): 4.0125
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0143
HOMO-LUMO gap (Hartree): 0.2231
Electronic spatial extent r2 (Bohr^2): 930.1519
Zero-point vibrational energy (Hartree): 0.137072
Internal energy at 0 K (Hartree): -421.828487
Internal energy at 298.15 K (Hartree): -421.8216
Enthalpy at 298.15 K (Hartree): -421.820655
Free energy at 298.15 K (Hartree): -421.859817
Heat capacity at 298.15 K (cal/mol K): 27.59
Atomization energy at 0 K (kcal/mol): -1738.0374051691
Atomization energy at 298.15 K (kcal/mol): -1748.825539897
Atomization enthalpy at 298.15 K (kcal/mol): -1758.307828396
Atomization free energy at 298.15 K (kcal/mol): -1621.5573020621