Molecule SMILES: CC(O)C(N)=NCC#N
Rotational constants A, B, C (GHz): 3.12677, 0.93843, 0.83179
Dipole moment mu (Debye): 2.2645
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1412.2926
Zero-point vibrational energy (Hartree): 0.146385
Internal energy at 0 K (Hartree): -435.284748
Internal energy at 298.15 K (Hartree): -435.274707
Enthalpy at 298.15 K (Hartree): -435.273763
Free energy at 298.15 K (Hartree): -435.320372
Heat capacity at 298.15 K (cal/mol K): 36.144
Atomization energy at 0 K (kcal/mol): -1714.523387921
Atomization energy at 298.15 K (kcal/mol): -1724.219656989
Atomization enthalpy at 298.15 K (kcal/mol): -1734.295569002
Atomization free energy at 298.15 K (kcal/mol): -1593.3840304891