Molecule SMILES: CC(O)C1=C(N)C=NO1
Rotational constants A, B, C (GHz): 2.51469, 1.52579, 0.98554
Dipole moment mu (Debye): 2.8876
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2093
LUMO energy (Hartree): -0.0072
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1165.3239
Zero-point vibrational energy (Hartree): 0.136152
Internal energy at 0 K (Hartree): -455.132914
Internal energy at 298.15 K (Hartree): -455.124198
Enthalpy at 298.15 K (Hartree): -455.123253
Free energy at 298.15 K (Hartree): -455.166402
Heat capacity at 298.15 K (cal/mol K): 32.7
Atomization energy at 0 K (kcal/mol): -1631.5171249101
Atomization energy at 298.15 K (kcal/mol): -1641.156290659
Atomization enthalpy at 298.15 K (kcal/mol): -1650.638579158
Atomization free energy at 298.15 K (kcal/mol): -1515.774972387