Molecule SMILES: O=CCC1CNC1C#N
Rotational constants A, B, C (GHz): 2.54698, 1.06465, 0.80299
Dipole moment mu (Debye): 5.1979
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1371.7674
Zero-point vibrational energy (Hartree): 0.135472
Internal energy at 0 K (Hartree): -417.997531
Internal energy at 298.15 K (Hartree): -417.988575
Enthalpy at 298.15 K (Hartree): -417.987631
Free energy at 298.15 K (Hartree): -418.03267
Heat capacity at 298.15 K (cal/mol K): 31.215
Atomization energy at 0 K (kcal/mol): -1683.238926726
Atomization energy at 298.15 K (kcal/mol): -1692.7281178241
Atomization enthalpy at 298.15 K (kcal/mol): -1702.211033832
Atomization free energy at 298.15 K (kcal/mol): -1568.788815234