Molecule SMILES: O=C1CNC(CC#N)C1
Rotational constants A, B, C (GHz): 4.21073, 0.91536, 0.85024
Dipole moment mu (Debye): 3.0856
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1334.7679
Zero-point vibrational energy (Hartree): 0.136583
Internal energy at 0 K (Hartree): -418.039919
Internal energy at 298.15 K (Hartree): -418.031408
Enthalpy at 298.15 K (Hartree): -418.030464
Free energy at 298.15 K (Hartree): -418.074133
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1709.837778218
Atomization energy at 298.15 K (kcal/mol): -1719.6062108211
Atomization enthalpy at 298.15 K (kcal/mol): -1729.089126829
Atomization free energy at 298.15 K (kcal/mol): -1594.807220901