Molecule SMILES: O=CC1NC1C#CC#N
Rotational constants A, B, C (GHz): 3.19049, 0.78106, 0.65548
Dipole moment mu (Debye): 5.5747
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1580.8393
Zero-point vibrational energy (Hartree): 0.088152
Internal energy at 0 K (Hartree): -415.566719
Internal energy at 298.15 K (Hartree): -415.55827
Enthalpy at 298.15 K (Hartree): -415.557326
Free energy at 298.15 K (Hartree): -415.601055
Heat capacity at 298.15 K (cal/mol K): 29.205
Atomization energy at 0 K (kcal/mol): -1413.585759246
Atomization energy at 298.15 K (kcal/mol): -1419.838886431
Atomization enthalpy at 298.15 K (kcal/mol): -1426.949818419
Atomization free energy at 298.15 K (kcal/mol): -1325.373681571