Molecule SMILES: CC(NC(=N)CO)C#N
Rotational constants A, B, C (GHz): 3.62532, 0.76974, 0.70232
Dipole moment mu (Debye): 3.0205
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2625
Electronic spatial extent r2 (Bohr^2): 1601.2141
Zero-point vibrational energy (Hartree): 0.146575
Internal energy at 0 K (Hartree): -435.279612
Internal energy at 298.15 K (Hartree): -435.269331
Enthalpy at 298.15 K (Hartree): -435.268386
Free energy at 298.15 K (Hartree): -435.315825
Heat capacity at 298.15 K (cal/mol K): 36.003
Atomization energy at 0 K (kcal/mol): -1711.300501697
Atomization energy at 298.15 K (kcal/mol): -1720.8461686051
Atomization enthalpy at 298.15 K (kcal/mol): -1730.921453109
Atomization free energy at 298.15 K (kcal/mol): -1590.530747066