Molecule SMILES: N#CCN1CC2OCC12
Rotational constants A, B, C (GHz): 4.76274, 0.93938, 0.88571
Dipole moment mu (Debye): 4.4546
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1298.8435
Zero-point vibrational energy (Hartree): 0.136277
Internal energy at 0 K (Hartree): -417.955948
Internal energy at 298.15 K (Hartree): -417.947991
Enthalpy at 298.15 K (Hartree): -417.947047
Free energy at 298.15 K (Hartree): -417.989275
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1657.145219979
Atomization energy at 298.15 K (kcal/mol): -1667.261292568
Atomization enthalpy at 298.15 K (kcal/mol): -1676.744208576
Atomization free energy at 298.15 K (kcal/mol): -1541.558062179