Molecule SMILES: C1C(CO1)c2n[nH]nn2
Rotational constants A, B, C (GHz): 5.16391, 1.01363, 0.96646
Dipole moment mu (Debye): 1.8415
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1191.8644
Zero-point vibrational energy (Hartree): 0.115328
Internal energy at 0 K (Hartree): -450.083546
Internal energy at 298.15 K (Hartree): -450.076298
Enthalpy at 298.15 K (Hartree): -450.075354
Free energy at 298.15 K (Hartree): -450.11688
Heat capacity at 298.15 K (cal/mol K): 25.524
Atomization energy at 0 K (kcal/mol): -1440.0057706731
Atomization energy at 298.15 K (kcal/mol): -1448.788386637
Atomization enthalpy at 298.15 K (kcal/mol): -1457.085310635
Atomization free energy at 298.15 K (kcal/mol): -1337.17775337