Molecule SMILES: c1nnn(n1)CC=O
Rotational constants A, B, C (GHz): 7.26428, 1.22065, 1.11937
Dipole moment mu (Debye): 0.8284
Isotropic polarizability alpha (Bohr^3): 56.58
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 983.4805
Zero-point vibrational energy (Hartree): 0.084185
Internal energy at 0 K (Hartree): -410.824383
Internal energy at 298.15 K (Hartree): -410.817508
Enthalpy at 298.15 K (Hartree): -410.816564
Free energy at 298.15 K (Hartree): -410.857212
Heat capacity at 298.15 K (cal/mol K): 22.706
Atomization energy at 0 K (kcal/mol): -1181.569326568
Atomization energy at 298.15 K (kcal/mol): -1187.919717648
Atomization enthalpy at 298.15 K (kcal/mol): -1194.4382811401
Atomization free energy at 298.15 K (kcal/mol): -1100.9224973971