Molecule SMILES: N#CC1NC2COCC12
Rotational constants A, B, C (GHz): 3.33232, 1.29855, 1.08939
Dipole moment mu (Debye): 4.6797
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1104.0264
Zero-point vibrational energy (Hartree): 0.138766
Internal energy at 0 K (Hartree): -417.992329
Internal energy at 298.15 K (Hartree): -417.984836
Enthalpy at 298.15 K (Hartree): -417.983892
Free energy at 298.15 K (Hartree): -418.024785
Heat capacity at 298.15 K (cal/mol K): 28.277
Atomization energy at 0 K (kcal/mol): -1679.974624908
Atomization energy at 298.15 K (kcal/mol): -1690.381861673
Atomization enthalpy at 298.15 K (kcal/mol): -1699.864777681
Atomization free energy at 298.15 K (kcal/mol): -1563.840906769