Molecule SMILES: C1OC23C1CC1C2OC31
Rotational constants A, B, C (GHz): 3.07984, 1.97663, 1.45414
Dipole moment mu (Debye): 3.348
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0572
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 896.1764
Zero-point vibrational energy (Hartree): 0.137367
Internal energy at 0 K (Hartree): -421.70712
Internal energy at 298.15 K (Hartree): -421.700891
Enthalpy at 298.15 K (Hartree): -421.699947
Free energy at 298.15 K (Hartree): -421.737431
Heat capacity at 298.15 K (cal/mol K): 26.336
Atomization energy at 0 K (kcal/mol): -1661.878520366
Atomization energy at 298.15 K (kcal/mol): -1673.079556016
Atomization enthalpy at 298.15 K (kcal/mol): -1682.562472024
Atomization free energy at 298.15 K (kcal/mol): -1544.7589855881