Molecule SMILES: N#CC1CC(N1)C1CO1
Rotational constants A, B, C (GHz): 5.48871, 0.87764, 0.8468
Dipole moment mu (Debye): 2.7153
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1345.1537
Zero-point vibrational energy (Hartree): 0.136847
Internal energy at 0 K (Hartree): -417.968455
Internal energy at 298.15 K (Hartree): -417.960229
Enthalpy at 298.15 K (Hartree): -417.959285
Free energy at 298.15 K (Hartree): -418.002164
Heat capacity at 298.15 K (cal/mol K): 29.91
Atomization energy at 0 K (kcal/mol): -1664.993475042
Atomization energy at 298.15 K (kcal/mol): -1674.9407477101
Atomization enthalpy at 298.15 K (kcal/mol): -1684.423663718
Atomization free energy at 298.15 K (kcal/mol): -1549.64602568