Molecule SMILES: O=CCC1NCC1C#N
Rotational constants A, B, C (GHz): 2.81841, 1.02008, 0.81708
Dipole moment mu (Debye): 4.5574
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.034
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1366.316
Zero-point vibrational energy (Hartree): 0.135679
Internal energy at 0 K (Hartree): -418.001668
Internal energy at 298.15 K (Hartree): -417.992733
Enthalpy at 298.15 K (Hartree): -417.991789
Free energy at 298.15 K (Hartree): -418.036822
Heat capacity at 298.15 K (cal/mol K): 31.121
Atomization energy at 0 K (kcal/mol): -1685.834931459
Atomization energy at 298.15 K (kcal/mol): -1695.3373002461
Atomization enthalpy at 298.15 K (kcal/mol): -1704.820216254
Atomization free energy at 298.15 K (kcal/mol): -1571.394232602