Molecule SMILES: O=C1COCOC2CC12
Rotational constants A, B, C (GHz): 2.15683, 2.05735, 1.20875
Dipole moment mu (Debye): 3.4666
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2141
Electronic spatial extent r2 (Bohr^2): 1013.8929
Zero-point vibrational energy (Hartree): 0.136725
Internal energy at 0 K (Hartree): -458.949709
Internal energy at 298.15 K (Hartree): -458.94214
Enthalpy at 298.15 K (Hartree): -458.941196
Free energy at 298.15 K (Hartree): -458.98218
Heat capacity at 298.15 K (cal/mol K): 28.888
Atomization energy at 0 K (kcal/mol): -1677.429448404
Atomization energy at 298.15 K (kcal/mol): -1687.788994485
Atomization enthalpy at 298.15 K (kcal/mol): -1697.271910493
Atomization free energy at 298.15 K (kcal/mol): -1561.409309394