Molecule SMILES: O=C(C#N)C1NCC=C1
Rotational constants A, B, C (GHz): 2.69281, 1.36867, 1.14877
Dipole moment mu (Debye): 4.9329
Isotropic polarizability alpha (Bohr^3): 71.86
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0803
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 1085.2548
Zero-point vibrational energy (Hartree): 0.112854
Internal energy at 0 K (Hartree): -416.819718
Internal energy at 298.15 K (Hartree): -416.811425
Enthalpy at 298.15 K (Hartree): -416.810481
Free energy at 298.15 K (Hartree): -416.853883
Heat capacity at 298.15 K (cal/mol K): 29.276
Atomization energy at 0 K (kcal/mol): -1572.002288823
Atomization energy at 298.15 K (kcal/mol): -1580.1304129
Atomization enthalpy at 298.15 K (kcal/mol): -1588.427336898
Atomization free energy at 298.15 K (kcal/mol): -1470.311945337