Molecule SMILES: C1CN1C(=O)CC#N
Rotational constants A, B, C (GHz): 3.14177, 1.72953, 1.25609
Dipole moment mu (Debye): 2.8429
Isotropic polarizability alpha (Bohr^3): 63.03
HOMO energy (Hartree): -0.2683
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 939.8334
Zero-point vibrational energy (Hartree): 0.106752
Internal energy at 0 K (Hartree): -378.729643
Internal energy at 298.15 K (Hartree): -378.721762
Enthalpy at 298.15 K (Hartree): -378.720818
Free energy at 298.15 K (Hartree): -378.763342
Heat capacity at 298.15 K (cal/mol K): 26.969
Atomization energy at 0 K (kcal/mol): -1419.327466596
Atomization energy at 298.15 K (kcal/mol): -1426.824944128
Atomization enthalpy at 298.15 K (kcal/mol): -1434.52949963
Atomization free energy at 298.15 K (kcal/mol): -1326.471822321