Molecule SMILES: N#CC1CCO1
Rotational constants A, B, C (GHz): 9.33153, 2.61233, 2.34471
Dipole moment mu (Debye): 4.2848
Isotropic polarizability alpha (Bohr^3): 46.71
HOMO energy (Hartree): -0.2807
LUMO energy (Hartree): -0.0024
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 539.6838
Zero-point vibrational energy (Hartree): 0.085545
Internal energy at 0 K (Hartree): -285.275928
Internal energy at 298.15 K (Hartree): -285.270351
Enthalpy at 298.15 K (Hartree): -285.269407
Free energy at 298.15 K (Hartree): -285.30544
Heat capacity at 298.15 K (cal/mol K): 18.731
Atomization energy at 0 K (kcal/mol): -1091.260113815
Atomization energy at 298.15 K (kcal/mol): -1097.537086342
Atomization enthalpy at 298.15 K (kcal/mol): -1103.463908847
Atomization free energy at 298.15 K (kcal/mol): -1021.024913972