Molecule SMILES: C1OC2COCC3NC123
Rotational constants A, B, C (GHz): 2.46351, 1.97734, 1.32906
Dipole moment mu (Debye): 1.7395
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0586
HOMO-LUMO gap (Hartree): 0.3075
Electronic spatial extent r2 (Bohr^2): 973.0443
Zero-point vibrational energy (Hartree): 0.150085
Internal energy at 0 K (Hartree): -439.030111
Internal energy at 298.15 K (Hartree): -439.023092
Enthalpy at 298.15 K (Hartree): -439.022148
Free energy at 298.15 K (Hartree): -439.061425
Heat capacity at 298.15 K (cal/mol K): 28.097
Atomization energy at 0 K (kcal/mol): -1715.611488527
Atomization energy at 298.15 K (kcal/mol): -1727.2047173021
Atomization enthalpy at 298.15 K (kcal/mol): -1737.280629315
Atomization free energy at 298.15 K (kcal/mol): -1592.127757471