Molecule SMILES: N#CC1CNCC2OC12
Rotational constants A, B, C (GHz): 3.14691, 1.36753, 1.06404
Dipole moment mu (Debye): 5.1639
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0279
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1108.2375
Zero-point vibrational energy (Hartree): 0.138672
Internal energy at 0 K (Hartree): -417.999613
Internal energy at 298.15 K (Hartree): -417.991998
Enthalpy at 298.15 K (Hartree): -417.991054
Free energy at 298.15 K (Hartree): -418.031911
Heat capacity at 298.15 K (cal/mol K): 29.084
Atomization energy at 0 K (kcal/mol): -1684.545400464
Atomization energy at 298.15 K (kcal/mol): -1694.8760811311
Atomization enthalpy at 298.15 K (kcal/mol): -1704.358997139
Atomization free energy at 298.15 K (kcal/mol): -1568.312535903