Molecule SMILES: O=C(C#N)N1C2CCC12
Rotational constants A, B, C (GHz): 3.57234, 1.16868, 0.93444
Dipole moment mu (Debye): 5.3439
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.0632
HOMO-LUMO gap (Hartree): 0.2047
Electronic spatial extent r2 (Bohr^2): 1203.7034
Zero-point vibrational energy (Hartree): 0.112491
Internal energy at 0 K (Hartree): -416.787303
Internal energy at 298.15 K (Hartree): -416.779394
Enthalpy at 298.15 K (Hartree): -416.778449
Free energy at 298.15 K (Hartree): -416.820429
Heat capacity at 298.15 K (cal/mol K): 28.603
Atomization energy at 0 K (kcal/mol): -1551.661584588
Atomization energy at 298.15 K (kcal/mol): -1560.030672121
Atomization enthalpy at 298.15 K (kcal/mol): -1568.32696861
Atomization free energy at 298.15 K (kcal/mol): -1449.319259251