Molecule SMILES: O=C1NC2(CC#N)CC12
Rotational constants A, B, C (GHz): 4.3532, 0.99184, 0.90848
Dipole moment mu (Debye): 3.1137
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1239.2525
Zero-point vibrational energy (Hartree): 0.112917
Internal energy at 0 K (Hartree): -416.814196
Internal energy at 298.15 K (Hartree): -416.806348
Enthalpy at 298.15 K (Hartree): -416.805404
Free energy at 298.15 K (Hartree): -416.847269
Heat capacity at 298.15 K (cal/mol K): 29.066
Atomization energy at 0 K (kcal/mol): -1568.537184125
Atomization energy at 298.15 K (kcal/mol): -1576.9445497071
Atomization enthalpy at 298.15 K (kcal/mol): -1585.241473705
Atomization free energy at 298.15 K (kcal/mol): -1466.161600811