Molecule SMILES: N#CC1NCC11COC1
Rotational constants A, B, C (GHz): 2.39445, 1.50242, 1.09235
Dipole moment mu (Debye): 4.8432
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0032
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1112.8685
Zero-point vibrational energy (Hartree): 0.136855
Internal energy at 0 K (Hartree): -417.963784
Internal energy at 298.15 K (Hartree): -417.955648
Enthalpy at 298.15 K (Hartree): -417.954704
Free energy at 298.15 K (Hartree): -417.997264
Heat capacity at 298.15 K (cal/mol K): 29.554
Atomization energy at 0 K (kcal/mol): -1662.062380503
Atomization energy at 298.15 K (kcal/mol): -1672.066128981
Atomization enthalpy at 298.15 K (kcal/mol): -1681.549044989
Atomization free energy at 298.15 K (kcal/mol): -1546.57123158