Molecule SMILES: O=C1CNCC1CC#N
Rotational constants A, B, C (GHz): 3.37312, 1.10548, 0.88929
Dipole moment mu (Debye): 5.1773
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2014
Electronic spatial extent r2 (Bohr^2): 1268.4469
Zero-point vibrational energy (Hartree): 0.13702
Internal energy at 0 K (Hartree): -418.036775
Internal energy at 298.15 K (Hartree): -418.028297
Enthalpy at 298.15 K (Hartree): -418.027353
Free energy at 298.15 K (Hartree): -418.070794
Heat capacity at 298.15 K (cal/mol K): 30.659
Atomization energy at 0 K (kcal/mol): -1707.864889922
Atomization energy at 298.15 K (kcal/mol): -1717.6540303221
Atomization enthalpy at 298.15 K (kcal/mol): -1727.13694633
Atomization free energy at 298.15 K (kcal/mol): -1592.71196835