Molecule SMILES: N#CC1C2CN1CCO2
Rotational constants A, B, C (GHz): 3.80824, 1.29018, 1.18545
Dipole moment mu (Debye): 4.357
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1059.4467
Zero-point vibrational energy (Hartree): 0.138543
Internal energy at 0 K (Hartree): -417.971955
Internal energy at 298.15 K (Hartree): -417.964753
Enthalpy at 298.15 K (Hartree): -417.963809
Free energy at 298.15 K (Hartree): -418.003571
Heat capacity at 298.15 K (cal/mol K): 28.144
Atomization energy at 0 K (kcal/mol): -1667.189756542
Atomization energy at 298.15 K (kcal/mol): -1677.779598426
Atomization enthalpy at 298.15 K (kcal/mol): -1687.262514434
Atomization free energy at 298.15 K (kcal/mol): -1550.5289308431