Molecule SMILES: N#CC1CC1C1CCO1
Rotational constants A, B, C (GHz): 3.01701, 1.24404, 1.02113
Dipole moment mu (Debye): 5.6602
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1193.41
Zero-point vibrational energy (Hartree): 0.148223
Internal energy at 0 K (Hartree): -401.928295
Internal energy at 298.15 K (Hartree): -401.91987
Enthalpy at 298.15 K (Hartree): -401.918926
Free energy at 298.15 K (Hartree): -401.962301
Heat capacity at 298.15 K (cal/mol K): 30.627
Atomization energy at 0 K (kcal/mol): -1788.396884946
Atomization energy at 298.15 K (kcal/mol): -1799.1084635761
Atomization enthalpy at 298.15 K (kcal/mol): -1809.184375589
Atomization free energy at 298.15 K (kcal/mol): -1666.8584317901