Molecule SMILES: CCC1(O)CNC1=NC
Rotational constants A, B, C (GHz): 2.19622, 1.32232, 1.06007
Dipole moment mu (Debye): 2.3162
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 1277.6865
Zero-point vibrational energy (Hartree): 0.180634
Internal energy at 0 K (Hartree): -420.399899
Internal energy at 298.15 K (Hartree): -420.389361
Enthalpy at 298.15 K (Hartree): -420.388417
Free energy at 298.15 K (Hartree): -420.435738
Heat capacity at 298.15 K (cal/mol K): 37.725
Atomization energy at 0 K (kcal/mol): -1935.04322821
Atomization energy at 298.15 K (kcal/mol): -1947.093911046
Atomization enthalpy at 298.15 K (kcal/mol): -1958.948811074
Atomization free energy at 298.15 K (kcal/mol): -1794.290449474