Molecule SMILES: N#CC1C2OC1C21NC1
Rotational constants A, B, C (GHz): 5.18381, 1.09795, 1.01542
Dipole moment mu (Debye): 4.8133
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1138.9259
Zero-point vibrational energy (Hartree): 0.112689
Internal energy at 0 K (Hartree): -416.703653
Internal energy at 298.15 K (Hartree): -416.696368
Enthalpy at 298.15 K (Hartree): -416.695424
Free energy at 298.15 K (Hartree): -416.735441
Heat capacity at 298.15 K (cal/mol K): 27.921
Atomization energy at 0 K (kcal/mol): -1499.170456738
Atomization energy at 298.15 K (kcal/mol): -1507.931109887
Atomization enthalpy at 298.15 K (kcal/mol): -1516.228033885
Atomization free energy at 298.15 K (kcal/mol): -1395.988524359