Molecule SMILES: CC(O)C1=NNC=C1
Rotational constants A, B, C (GHz): 4.54501, 1.54669, 1.22672
Dipole moment mu (Debye): 3.9067
Isotropic polarizability alpha (Bohr^3): 66.2
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 969.0327
Zero-point vibrational energy (Hartree): 0.131755
Internal energy at 0 K (Hartree): -379.944084
Internal energy at 298.15 K (Hartree): -379.936311
Enthalpy at 298.15 K (Hartree): -379.935367
Free energy at 298.15 K (Hartree): -379.976743
Heat capacity at 298.15 K (cal/mol K): 28.497
Atomization energy at 0 K (kcal/mol): -1553.548504151
Atomization energy at 298.15 K (kcal/mol): -1562.890858143
Atomization enthalpy at 298.15 K (kcal/mol): -1571.781405655
Atomization free energy at 298.15 K (kcal/mol): -1446.669288744