Molecule SMILES: N#CC1CCOC1
Rotational constants A, B, C (GHz): 6.43094, 1.85652, 1.57725
Dipole moment mu (Debye): 3.0735
Isotropic polarizability alpha (Bohr^3): 57.31
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 758.4513
Zero-point vibrational energy (Hartree): 0.115674
Internal energy at 0 K (Hartree): -324.594826
Internal energy at 298.15 K (Hartree): -324.588399
Enthalpy at 298.15 K (Hartree): -324.587455
Free energy at 298.15 K (Hartree): -324.626036
Heat capacity at 298.15 K (cal/mol K): 22.655
Atomization energy at 0 K (kcal/mol): -1387.180808035
Atomization energy at 298.15 K (kcal/mol): -1395.590683653
Atomization enthalpy at 298.15 K (kcal/mol): -1403.295866664
Atomization free energy at 298.15 K (kcal/mol): -1295.513038297