Molecule SMILES: N#CC12COC3C1NC23
Rotational constants A, B, C (GHz): 3.07733, 1.75088, 1.28728
Dipole moment mu (Debye): 4.0894
Isotropic polarizability alpha (Bohr^3): 69.24
HOMO energy (Hartree): -0.2604
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 937.9566
Zero-point vibrational energy (Hartree): 0.115042
Internal energy at 0 K (Hartree): -416.74582
Internal energy at 298.15 K (Hartree): -416.739277
Enthalpy at 298.15 K (Hartree): -416.738333
Free energy at 298.15 K (Hartree): -416.77675
Heat capacity at 298.15 K (cal/mol K): 25.897
Atomization energy at 0 K (kcal/mol): -1525.630628741
Atomization energy at 298.15 K (kcal/mol): -1534.856893568
Atomization enthalpy at 298.15 K (kcal/mol): -1543.153817566
Atomization free energy at 298.15 K (kcal/mol): -1421.91029364