Molecule SMILES: N#CC1OC11C2CC1N2
Rotational constants A, B, C (GHz): 3.91125, 1.2079, 1.09227
Dipole moment mu (Debye): 3.1929
Isotropic polarizability alpha (Bohr^3): 71.37
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1093.0757
Zero-point vibrational energy (Hartree): 0.113316
Internal energy at 0 K (Hartree): -416.711611
Internal energy at 298.15 K (Hartree): -416.704461
Enthalpy at 298.15 K (Hartree): -416.703517
Free energy at 298.15 K (Hartree): -416.74349
Heat capacity at 298.15 K (cal/mol K): 27.308
Atomization energy at 0 K (kcal/mol): -1504.16417336
Atomization energy at 298.15 K (kcal/mol): -1513.009540224
Atomization enthalpy at 298.15 K (kcal/mol): -1521.306464222
Atomization free energy at 298.15 K (kcal/mol): -1401.0393443