Molecule SMILES: OCC(O)C1=NNC=C1
Rotational constants A, B, C (GHz): 4.12663, 0.97629, 0.86375
Dipole moment mu (Debye): 4.8427
Isotropic polarizability alpha (Bohr^3): 70.21
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1316.2558
Zero-point vibrational energy (Hartree): 0.137703
Internal energy at 0 K (Hartree): -455.157296
Internal energy at 298.15 K (Hartree): -455.148844
Enthalpy at 298.15 K (Hartree): -455.1479
Free energy at 298.15 K (Hartree): -455.191165
Heat capacity at 298.15 K (cal/mol K): 31.312
Atomization energy at 0 K (kcal/mol): -1646.817049348
Atomization energy at 298.15 K (kcal/mol): -1656.621877473
Atomization enthalpy at 298.15 K (kcal/mol): -1666.104793481
Atomization free energy at 298.15 K (kcal/mol): -1531.313977754