Molecule SMILES: COC=NCC(=O)C#N
Rotational constants A, B, C (GHz): 6.15104, 0.61738, 0.59188
Dipole moment mu (Debye): 5.434
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2731
LUMO energy (Hartree): -0.0843
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 1805.2489
Zero-point vibrational energy (Hartree): 0.109083
Internal energy at 0 K (Hartree): -453.946752
Internal energy at 298.15 K (Hartree): -453.936732
Enthalpy at 298.15 K (Hartree): -453.935788
Free energy at 298.15 K (Hartree): -453.984571
Heat capacity at 298.15 K (cal/mol K): 32.244
Atomization energy at 0 K (kcal/mol): -1515.0414143661
Atomization energy at 298.15 K (kcal/mol): -1522.0852028911
Atomization enthalpy at 298.15 K (kcal/mol): -1530.382126889
Atomization free energy at 298.15 K (kcal/mol): -1415.387965094