Molecule SMILES: N#CC1CN=CO1
Rotational constants A, B, C (GHz): 6.56897, 2.12702, 1.8284
Dipole moment mu (Debye): 2.8947
Isotropic polarizability alpha (Bohr^3): 51.08
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 656.5557
Zero-point vibrational energy (Hartree): 0.080208
Internal energy at 0 K (Hartree): -339.452428
Internal energy at 298.15 K (Hartree): -339.446606
Enthalpy at 298.15 K (Hartree): -339.445662
Free energy at 298.15 K (Hartree): -339.482639
Heat capacity at 298.15 K (cal/mol K): 20.072
Atomization energy at 0 K (kcal/mol): -1149.563230023
Atomization energy at 298.15 K (kcal/mol): -1155.686462845
Atomization enthalpy at 298.15 K (kcal/mol): -1161.612657841
Atomization free energy at 298.15 K (kcal/mol): -1077.016914533