Molecule SMILES: O=CC1NCC1C#N
Rotational constants A, B, C (GHz): 2.64092, 1.95171, 1.26466
Dipole moment mu (Debye): 5.2788
Isotropic polarizability alpha (Bohr^3): 62.41
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 927.9624
Zero-point vibrational energy (Hartree): 0.10725
Internal energy at 0 K (Hartree): -378.709628
Internal energy at 298.15 K (Hartree): -378.702027
Enthalpy at 298.15 K (Hartree): -378.701083
Free energy at 298.15 K (Hartree): -378.742474
Heat capacity at 298.15 K (cal/mol K): 26.364
Atomization energy at 0 K (kcal/mol): -1406.767873961
Atomization energy at 298.15 K (kcal/mol): -1414.441054013
Atomization enthalpy at 298.15 K (kcal/mol): -1422.145609515
Atomization free energy at 298.15 K (kcal/mol): -1313.376964509