Molecule SMILES: CCC(O)C1=NNN=C1
Rotational constants A, B, C (GHz): 4.02289, 0.96551, 0.86142
Dipole moment mu (Debye): 1.3882
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1364.7759
Zero-point vibrational energy (Hartree): 0.148935
Internal energy at 0 K (Hartree): -435.273237
Internal energy at 298.15 K (Hartree): -435.264337
Enthalpy at 298.15 K (Hartree): -435.263393
Free energy at 298.15 K (Hartree): -435.30797
Heat capacity at 298.15 K (cal/mol K): 32.028
Atomization energy at 0 K (kcal/mol): -1707.300131822
Atomization energy at 298.15 K (kcal/mol): -1717.712388659
Atomization enthalpy at 298.15 K (kcal/mol): -1727.788300672
Atomization free energy at 298.15 K (kcal/mol): -1585.601663871