Molecule SMILES: O=CC(=O)C1=NCCN1
Rotational constants A, B, C (GHz): 4.19514, 1.03507, 0.84142
Dipole moment mu (Debye): 4.8002
Isotropic polarizability alpha (Bohr^3): 70.99
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.1084
HOMO-LUMO gap (Hartree): 0.1335
Electronic spatial extent r2 (Bohr^2): 1294.0316
Zero-point vibrational energy (Hartree): 0.112664
Internal energy at 0 K (Hartree): -453.965254
Internal energy at 298.15 K (Hartree): -453.956918
Enthalpy at 298.15 K (Hartree): -453.955973
Free energy at 298.15 K (Hartree): -453.999225
Heat capacity at 298.15 K (cal/mol K): 29.009
Atomization energy at 0 K (kcal/mol): -1526.6515858841
Atomization energy at 298.15 K (kcal/mol): -1534.752099565
Atomization enthalpy at 298.15 K (kcal/mol): -1543.048396054
Atomization free energy at 298.15 K (kcal/mol): -1424.5834819801