Molecule SMILES: c1c(nn2c1OCC2)O
Rotational constants A, B, C (GHz): 4.88578, 1.27531, 1.02864
Dipole moment mu (Debye): 2.975
Isotropic polarizability alpha (Bohr^3): 67.91
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1088.7016
Zero-point vibrational energy (Hartree): 0.115762
Internal energy at 0 K (Hartree): -453.959035
Internal energy at 298.15 K (Hartree): -453.952064
Enthalpy at 298.15 K (Hartree): -453.95112
Free energy at 298.15 K (Hartree): -453.990529
Heat capacity at 298.15 K (cal/mol K): 26.726
Atomization energy at 0 K (kcal/mol): -1522.749107413
Atomization energy at 298.15 K (kcal/mol): -1531.7061708791
Atomization enthalpy at 298.15 K (kcal/mol): -1540.003094877
Atomization free energy at 298.15 K (kcal/mol): -1419.126663716