Molecule SMILES: N#CC1OCC11CCN1
Rotational constants A, B, C (GHz): 2.40178, 1.56386, 1.12708
Dipole moment mu (Debye): 3.715
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 1092.534
Zero-point vibrational energy (Hartree): 0.136682
Internal energy at 0 K (Hartree): -417.969543
Internal energy at 298.15 K (Hartree): -417.961443
Enthalpy at 298.15 K (Hartree): -417.960499
Free energy at 298.15 K (Hartree): -418.002859
Heat capacity at 298.15 K (cal/mol K): 29.839
Atomization energy at 0 K (kcal/mol): -1665.676204834
Atomization energy at 298.15 K (kcal/mol): -1675.702543636
Atomization enthalpy at 298.15 K (kcal/mol): -1685.185459644
Atomization free energy at 298.15 K (kcal/mol): -1550.082144435