Molecule SMILES: CC(OC(N)=O)C#N
Rotational constants A, B, C (GHz): 3.90615, 1.25172, 1.10093
Dipole moment mu (Debye): 3.5706
Isotropic polarizability alpha (Bohr^3): 59.21
HOMO energy (Hartree): -0.2902
LUMO energy (Hartree): 0.0114
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1067.4538
Zero-point vibrational energy (Hartree): 0.105966
Internal energy at 0 K (Hartree): -415.917466
Internal energy at 298.15 K (Hartree): -415.908806
Enthalpy at 298.15 K (Hartree): -415.907862
Free energy at 298.15 K (Hartree): -415.951699
Heat capacity at 298.15 K (cal/mol K): 29.856
Atomization energy at 0 K (kcal/mol): -1400.51223674
Atomization energy at 298.15 K (kcal/mol): -1407.520257252
Atomization enthalpy at 298.15 K (kcal/mol): -1415.224812754
Atomization free energy at 298.15 K (kcal/mol): -1307.735658599