Molecule SMILES: N#CC1(CO1)C1CN1
Rotational constants A, B, C (GHz): 3.46015, 1.80598, 1.37082
Dipole moment mu (Debye): 4.2262
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 883.9345
Zero-point vibrational energy (Hartree): 0.107311
Internal energy at 0 K (Hartree): -378.672238
Internal energy at 298.15 K (Hartree): -378.664973
Enthalpy at 298.15 K (Hartree): -378.664029
Free energy at 298.15 K (Hartree): -378.70407
Heat capacity at 298.15 K (cal/mol K): 26.297
Atomization energy at 0 K (kcal/mol): -1383.305312451
Atomization energy at 298.15 K (kcal/mol): -1391.189335527
Atomization enthalpy at 298.15 K (kcal/mol): -1398.893891029
Atomization free energy at 298.15 K (kcal/mol): -1289.278108873