Molecule SMILES: NC(C#N)C1(O)CCC1
Rotational constants A, B, C (GHz): 2.44319, 1.31659, 1.15136
Dipole moment mu (Debye): 5.6946
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1161.4827
Zero-point vibrational energy (Hartree): 0.158896
Internal energy at 0 K (Hartree): -419.199769
Internal energy at 298.15 K (Hartree): -419.190341
Enthalpy at 298.15 K (Hartree): -419.189397
Free energy at 298.15 K (Hartree): -419.233693
Heat capacity at 298.15 K (cal/mol K): 35.321
Atomization energy at 0 K (kcal/mol): -1809.802471954
Atomization energy at 298.15 K (kcal/mol): -1820.772584292
Atomization enthalpy at 298.15 K (kcal/mol): -1831.44149231
Atomization free energy at 298.15 K (kcal/mol): -1681.218975255