Molecule SMILES: N#CC1C2OC1C2C#N
Rotational constants A, B, C (GHz): 3.74855, 1.16426, 0.98208
Dipole moment mu (Debye): 2.723
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2951
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 1125.0901
Zero-point vibrational energy (Hartree): 0.089279
Internal energy at 0 K (Hartree): -415.551442
Internal energy at 298.15 K (Hartree): -415.544195
Enthalpy at 298.15 K (Hartree): -415.543251
Free energy at 298.15 K (Hartree): -415.583516
Heat capacity at 298.15 K (cal/mol K): 26.662
Atomization energy at 0 K (kcal/mol): -1403.999304253
Atomization energy at 298.15 K (kcal/mol): -1411.006697256
Atomization enthalpy at 298.15 K (kcal/mol): -1418.117629244
Atomization free energy at 298.15 K (kcal/mol): -1314.36780122