Molecule SMILES: O=CN1CC1C(=O)C#N
Rotational constants A, B, C (GHz): 4.37694, 0.98718, 0.87279
Dipole moment mu (Debye): 2.7126
Isotropic polarizability alpha (Bohr^3): 67.65
HOMO energy (Hartree): -0.2763
LUMO energy (Hartree): -0.1124
HOMO-LUMO gap (Hartree): 0.1639
Electronic spatial extent r2 (Bohr^2): 1239.117
Zero-point vibrational energy (Hartree): 0.087434
Internal energy at 0 K (Hartree): -452.74483
Internal energy at 298.15 K (Hartree): -452.736403
Enthalpy at 298.15 K (Hartree): -452.735459
Free energy at 298.15 K (Hartree): -452.779052
Heat capacity at 298.15 K (cal/mol K): 28.634
Atomization energy at 0 K (kcal/mol): -1388.676161982
Atomization energy at 298.15 K (kcal/mol): -1394.942466856
Atomization enthalpy at 298.15 K (kcal/mol): -1402.053398844
Atomization free energy at 298.15 K (kcal/mol): -1300.136524609