Molecule SMILES: CCC(O)C1=NON=N1
Rotational constants A, B, C (GHz): 3.98857, 1.00023, 0.86413
Dipole moment mu (Debye): 2.1754
Isotropic polarizability alpha (Bohr^3): 66.49
HOMO energy (Hartree): -0.2941
LUMO energy (Hartree): -0.0758
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1317.339
Zero-point vibrational energy (Hartree): 0.12253
Internal energy at 0 K (Hartree): -471.148978
Internal energy at 298.15 K (Hartree): -471.140229
Enthalpy at 298.15 K (Hartree): -471.139285
Free energy at 298.15 K (Hartree): -471.183362
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1492.993258142
Atomization energy at 298.15 K (kcal/mol): -1501.722535841
Atomization enthalpy at 298.15 K (kcal/mol): -1510.612455844
Atomization free energy at 298.15 K (kcal/mol): -1384.1907276501