Molecule SMILES: CC(O)C1=NON=C1N
Rotational constants A, B, C (GHz): 2.62891, 1.48395, 0.99479
Dipole moment mu (Debye): 3.6781
Isotropic polarizability alpha (Bohr^3): 66.91
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1145.5036
Zero-point vibrational energy (Hartree): 0.124205
Internal energy at 0 K (Hartree): -471.168006
Internal energy at 298.15 K (Hartree): -471.159525
Enthalpy at 298.15 K (Hartree): -471.158581
Free energy at 298.15 K (Hartree): -471.201128
Heat capacity at 298.15 K (cal/mol K): 31.834
Atomization energy at 0 K (kcal/mol): -1504.933499394
Atomization energy at 298.15 K (kcal/mol): -1513.830949505
Atomization enthalpy at 298.15 K (kcal/mol): -1522.720869508
Atomization free energy at 298.15 K (kcal/mol): -1395.339052544