Molecule SMILES: C1CN1C(=O)C#N
Rotational constants A, B, C (GHz): 5.07601, 2.21178, 1.6113
Dipole moment mu (Debye): 4.6527
Isotropic polarizability alpha (Bohr^3): 53.87
HOMO energy (Hartree): -0.2885
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 712.4545
Zero-point vibrational energy (Hartree): 0.078321
Internal energy at 0 K (Hartree): -339.431197
Internal energy at 298.15 K (Hartree): -339.424648
Enthalpy at 298.15 K (Hartree): -339.423704
Free energy at 298.15 K (Hartree): -339.462075
Heat capacity at 298.15 K (cal/mol K): 22.117
Atomization energy at 0 K (kcal/mol): -1136.240586444
Atomization energy at 298.15 K (kcal/mol): -1141.907620223
Atomization enthalpy at 298.15 K (kcal/mol): -1147.833815219
Atomization free energy at 298.15 K (kcal/mol): -1064.1128194571