Molecule SMILES: N#CC12OC1C1NC21
Rotational constants A, B, C (GHz): 5.34091, 1.70365, 1.52856
Dipole moment mu (Debye): 4.9489
Isotropic polarizability alpha (Bohr^3): 59.45
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 793.5491
Zero-point vibrational energy (Hartree): 0.083539
Internal energy at 0 K (Hartree): -377.418623
Internal energy at 298.15 K (Hartree): -377.412525
Enthalpy at 298.15 K (Hartree): -377.411581
Free energy at 298.15 K (Hartree): -377.448796
Heat capacity at 298.15 K (cal/mol K): 23.457
Atomization energy at 0 K (kcal/mol): -1224.5022373301
Atomization energy at 298.15 K (kcal/mol): -1231.341457921
Atomization enthalpy at 298.15 K (kcal/mol): -1237.860021413
Atomization free energy at 298.15 K (kcal/mol): -1142.804958093