Molecule SMILES: COC=NCC(O)C#N
Rotational constants A, B, C (GHz): 5.60583, 0.59073, 0.55133
Dipole moment mu (Debye): 7.334
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): -0.0119
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1930.68
Zero-point vibrational energy (Hartree): 0.133619
Internal energy at 0 K (Hartree): -455.139904
Internal energy at 298.15 K (Hartree): -455.129752
Enthalpy at 298.15 K (Hartree): -455.128807
Free energy at 298.15 K (Hartree): -455.176675
Heat capacity at 298.15 K (cal/mol K): 34.112
Atomization energy at 0 K (kcal/mol): -1635.90341282
Atomization energy at 298.15 K (kcal/mol): -1644.641475645
Atomization enthalpy at 298.15 K (kcal/mol): -1654.123764144
Atomization free energy at 298.15 K (kcal/mol): -1522.221372344