Molecule SMILES: CC(O)C1=CNC(=N)O1
Rotational constants A, B, C (GHz): 3.42523, 1.06407, 0.97002
Dipole moment mu (Debye): 2.3884
Isotropic polarizability alpha (Bohr^3): 72.85
HOMO energy (Hartree): -0.1961
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1261.4624
Zero-point vibrational energy (Hartree): 0.135313
Internal energy at 0 K (Hartree): -455.168303
Internal energy at 298.15 K (Hartree): -455.15919
Enthalpy at 298.15 K (Hartree): -455.158246
Free energy at 298.15 K (Hartree): -455.20256
Heat capacity at 298.15 K (cal/mol K): 33.337
Atomization energy at 0 K (kcal/mol): -1653.724040911
Atomization energy at 298.15 K (kcal/mol): -1663.1140855871
Atomization enthalpy at 298.15 K (kcal/mol): -1672.5970015951
Atomization free energy at 298.15 K (kcal/mol): -1538.464442809