Molecule SMILES: N#CC1OC=NC2CC12
Rotational constants A, B, C (GHz): 3.34047, 1.46415, 1.14102
Dipole moment mu (Debye): 2.7229
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1025.511
Zero-point vibrational energy (Hartree): 0.114413
Internal energy at 0 K (Hartree): -416.807616
Internal energy at 298.15 K (Hartree): -416.80035
Enthalpy at 298.15 K (Hartree): -416.799406
Free energy at 298.15 K (Hartree): -416.839851
Heat capacity at 298.15 K (cal/mol K): 27.253
Atomization energy at 0 K (kcal/mol): -1564.408174905
Atomization energy at 298.15 K (kcal/mol): -1573.180750725
Atomization enthalpy at 298.15 K (kcal/mol): -1581.477674723
Atomization free energy at 298.15 K (kcal/mol): -1461.506739049