Molecule SMILES: CCC(O)C1=CON=N1
Rotational constants A, B, C (GHz): 4.05196, 0.91637, 0.89381
Dipole moment mu (Debye): 2.6529
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1354.2112
Zero-point vibrational energy (Hartree): 0.134737
Internal energy at 0 K (Hartree): -455.122465
Internal energy at 298.15 K (Hartree): -455.113637
Enthalpy at 298.15 K (Hartree): -455.112693
Free energy at 298.15 K (Hartree): -455.156899
Heat capacity at 298.15 K (cal/mol K): 31.648
Atomization energy at 0 K (kcal/mol): -1624.9602833691
Atomization energy at 298.15 K (kcal/mol): -1634.52916811
Atomization enthalpy at 298.15 K (kcal/mol): -1644.012084118
Atomization free energy at 298.15 K (kcal/mol): -1509.81175436