Molecule SMILES: N#CC1C2OC=NC12
Rotational constants A, B, C (GHz): 3.82339, 2.0856, 1.92838
Dipole moment mu (Debye): 4.3502
Isotropic polarizability alpha (Bohr^3): 57.61
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 712.3769
Zero-point vibrational energy (Hartree): 0.085793
Internal energy at 0 K (Hartree): -377.522049
Internal energy at 298.15 K (Hartree): -377.516079
Enthalpy at 298.15 K (Hartree): -377.515135
Free energy at 298.15 K (Hartree): -377.552313
Heat capacity at 298.15 K (cal/mol K): 22.13
Atomization energy at 0 K (kcal/mol): -1289.402983164
Atomization energy at 298.15 K (kcal/mol): -1296.322524907
Atomization enthalpy at 298.15 K (kcal/mol): -1302.841088399
Atomization free energy at 298.15 K (kcal/mol): -1207.762807246