Molecule SMILES: CC(C)(O)C1NC1C#N
Rotational constants A, B, C (GHz): 2.63669, 1.29248, 1.09565
Dipole moment mu (Debye): 5.7281
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.2652
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 1181.4923
Zero-point vibrational energy (Hartree): 0.15746
Internal energy at 0 K (Hartree): -419.198875
Internal energy at 298.15 K (Hartree): -419.189263
Enthalpy at 298.15 K (Hartree): -419.188319
Free energy at 298.15 K (Hartree): -419.232999
Heat capacity at 298.15 K (cal/mol K): 36.04
Atomization energy at 0 K (kcal/mol): -1809.241478908
Atomization energy at 298.15 K (kcal/mol): -1820.09612959
Atomization enthalpy at 298.15 K (kcal/mol): -1830.765037608
Atomization free energy at 298.15 K (kcal/mol): -1680.783484009