Molecule SMILES: OC1C2NC2(C#N)C1=O
Rotational constants A, B, C (GHz): 3.24631, 1.327, 1.04579
Dipole moment mu (Debye): 4.0537
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.058
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1072.5957
Zero-point vibrational energy (Hartree): 0.088787
Internal energy at 0 K (Hartree): -452.711328
Internal energy at 298.15 K (Hartree): -452.703571
Enthalpy at 298.15 K (Hartree): -452.702627
Free energy at 298.15 K (Hartree): -452.743906
Heat capacity at 298.15 K (cal/mol K): 28.335
Atomization energy at 0 K (kcal/mol): -1367.653355464
Atomization energy at 298.15 K (kcal/mol): -1374.340091368
Atomization enthalpy at 298.15 K (kcal/mol): -1381.451023356
Atomization free energy at 298.15 K (kcal/mol): -1278.082093295