Molecule SMILES: N#CCC1(CO1)C1CN1
Rotational constants A, B, C (GHz): 4.06894, 1.04284, 0.92764
Dipole moment mu (Debye): 3.3481
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2849
Electronic spatial extent r2 (Bohr^2): 1249.1735
Zero-point vibrational energy (Hartree): 0.13577
Internal energy at 0 K (Hartree): -417.967709
Internal energy at 298.15 K (Hartree): -417.95913
Enthalpy at 298.15 K (Hartree): -417.958186
Free energy at 298.15 K (Hartree): -418.001579
Heat capacity at 298.15 K (cal/mol K): 31.175
Atomization energy at 0 K (kcal/mol): -1664.5253533281
Atomization energy at 298.15 K (kcal/mol): -1674.2511153191
Atomization enthalpy at 298.15 K (kcal/mol): -1683.734031327
Atomization free energy at 298.15 K (kcal/mol): -1549.278932915