Molecule SMILES: CC(O)C1=CN=C(O)N1
Rotational constants A, B, C (GHz): 3.91404, 1.03566, 0.84727
Dipole moment mu (Debye): 0.9132
Isotropic polarizability alpha (Bohr^3): 71.01
HOMO energy (Hartree): -0.2039
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2394
Electronic spatial extent r2 (Bohr^2): 1322.0559
Zero-point vibrational energy (Hartree): 0.136706
Internal energy at 0 K (Hartree): -455.189162
Internal energy at 298.15 K (Hartree): -455.180434
Enthalpy at 298.15 K (Hartree): -455.17949
Free energy at 298.15 K (Hartree): -455.22276
Heat capacity at 298.15 K (cal/mol K): 32.734
Atomization energy at 0 K (kcal/mol): -1666.8132511421
Atomization energy at 298.15 K (kcal/mol): -1676.444886783
Atomization enthalpy at 298.15 K (kcal/mol): -1685.927802791
Atomization free energy at 298.15 K (kcal/mol): -1551.1401246091