Molecule SMILES: C1COc2c1oc(n2)O
Rotational constants A, B, C (GHz): 4.86045, 1.28718, 1.03293
Dipole moment mu (Debye): 1.2788
Isotropic polarizability alpha (Bohr^3): 63.59
HOMO energy (Hartree): -0.1945
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1073.627
Zero-point vibrational energy (Hartree): 0.103269
Internal energy at 0 K (Hartree): -473.838127
Internal energy at 298.15 K (Hartree): -473.831198
Enthalpy at 298.15 K (Hartree): -473.830254
Free energy at 298.15 K (Hartree): -473.869724
Heat capacity at 298.15 K (cal/mol K): 25.974
Atomization energy at 0 K (kcal/mol): -1459.1491877361
Atomization energy at 298.15 K (kcal/mol): -1467.244053836
Atomization enthalpy at 298.15 K (kcal/mol): -1474.9479818291
Atomization free energy at 298.15 K (kcal/mol): -1362.3289415991