Molecule SMILES: OCC(O)C1=NCCN1
Rotational constants A, B, C (GHz): 2.65446, 1.28426, 0.91179
Dipole moment mu (Debye): 3.898
Isotropic polarizability alpha (Bohr^3): 73.17
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1274.1832
Zero-point vibrational energy (Hartree): 0.161033
Internal energy at 0 K (Hartree): -456.352565
Internal energy at 298.15 K (Hartree): -456.343728
Enthalpy at 298.15 K (Hartree): -456.342783
Free energy at 298.15 K (Hartree): -456.38645
Heat capacity at 298.15 K (cal/mol K): 32.881
Atomization energy at 0 K (kcal/mol): -1769.0074843551
Atomization energy at 298.15 K (kcal/mol): -1780.347827003
Atomization enthalpy at 298.15 K (kcal/mol): -1791.016107512
Atomization free energy at 298.15 K (kcal/mol): -1640.143491133