Molecule SMILES: CC(O)C1=NNC=C1O
Rotational constants A, B, C (GHz): 2.53109, 1.45454, 0.99831
Dipole moment mu (Debye): 5.1757
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1166.9272
Zero-point vibrational energy (Hartree): 0.135633
Internal energy at 0 K (Hartree): -455.156861
Internal energy at 298.15 K (Hartree): -455.147576
Enthalpy at 298.15 K (Hartree): -455.146632
Free energy at 298.15 K (Hartree): -455.191312
Heat capacity at 298.15 K (cal/mol K): 33.708
Atomization energy at 0 K (kcal/mol): -1646.544082933
Atomization energy at 298.15 K (kcal/mol): -1655.8261960611
Atomization enthalpy at 298.15 K (kcal/mol): -1665.3091120691
Atomization free energy at 298.15 K (kcal/mol): -1531.406221577