Molecule SMILES: CC1C2OCOCC12O
Rotational constants A, B, C (GHz): 2.13965, 1.70912, 1.43363
Dipole moment mu (Debye): 1.6264
Isotropic polarizability alpha (Bohr^3): 70.86
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0678
HOMO-LUMO gap (Hartree): 0.3116
Electronic spatial extent r2 (Bohr^2): 1026.1345
Zero-point vibrational energy (Hartree): 0.159292
Internal energy at 0 K (Hartree): -460.139245
Internal energy at 298.15 K (Hartree): -460.130825
Enthalpy at 298.15 K (Hartree): -460.129881
Free energy at 298.15 K (Hartree): -460.171765
Heat capacity at 298.15 K (cal/mol K): 32.595
Atomization energy at 0 K (kcal/mol): -1796.0223743141
Atomization energy at 298.15 K (kcal/mol): -1807.625015724
Atomization enthalpy at 298.15 K (kcal/mol): -1818.293923742
Atomization free energy at 298.15 K (kcal/mol): -1666.662021473