Molecule SMILES: CCC(O)C1=NNC=N1
Rotational constants A, B, C (GHz): 3.9765, 1.01285, 0.86958
Dipole moment mu (Debye): 4.0662
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0012
HOMO-LUMO gap (Hartree): 0.2563
Electronic spatial extent r2 (Bohr^2): 1343.2696
Zero-point vibrational energy (Hartree): 0.148779
Internal energy at 0 K (Hartree): -435.295438
Internal energy at 298.15 K (Hartree): -435.286484
Enthalpy at 298.15 K (Hartree): -435.28554
Free energy at 298.15 K (Hartree): -435.329883
Heat capacity at 298.15 K (cal/mol K): 32.175
Atomization energy at 0 K (kcal/mol): -1721.231459131
Atomization energy at 298.15 K (kcal/mol): -1731.609830482
Atomization enthalpy at 298.15 K (kcal/mol): -1741.6857424951
Atomization free energy at 298.15 K (kcal/mol): -1599.352268588