Molecule SMILES: O=C1CCOC2CC12
Rotational constants A, B, C (GHz): 3.17263, 2.27164, 1.51105
Dipole moment mu (Debye): 1.9534
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 830.0429
Zero-point vibrational energy (Hartree): 0.131853
Internal energy at 0 K (Hartree): -383.747243
Internal energy at 298.15 K (Hartree): -383.740562
Enthalpy at 298.15 K (Hartree): -383.739618
Free energy at 298.15 K (Hartree): -383.778151
Heat capacity at 298.15 K (cal/mol K): 25.926
Atomization energy at 0 K (kcal/mol): -1590.9041149211
Atomization energy at 298.15 K (kcal/mol): -1600.9323362501
Atomization enthalpy at 298.15 K (kcal/mol): -1609.822883762
Atomization free energy at 298.15 K (kcal/mol): -1483.286321421