Molecule SMILES: O=C1NC2C(OC12)C#N
Rotational constants A, B, C (GHz): 5.70443, 1.04627, 0.95902
Dipole moment mu (Debye): 3.2576
Isotropic polarizability alpha (Bohr^3): 63.78
HOMO energy (Hartree): -0.2679
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.2416
Electronic spatial extent r2 (Bohr^2): 1137.2469
Zero-point vibrational energy (Hartree): 0.089776
Internal energy at 0 K (Hartree): -452.734947
Internal energy at 298.15 K (Hartree): -452.727698
Enthalpy at 298.15 K (Hartree): -452.726754
Free energy at 298.15 K (Hartree): -452.767127
Heat capacity at 298.15 K (cal/mol K): 26.435
Atomization energy at 0 K (kcal/mol): -1382.474490535
Atomization energy at 298.15 K (kcal/mol): -1389.480001011
Atomization enthalpy at 298.15 K (kcal/mol): -1396.590932999
Atomization free energy at 298.15 K (kcal/mol): -1292.653479784