Molecule SMILES: N#CC12CN(C1)CCO2
Rotational constants A, B, C (GHz): 3.53411, 1.42502, 1.21537
Dipole moment mu (Debye): 4.138
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1028.3538
Zero-point vibrational energy (Hartree): 0.13827
Internal energy at 0 K (Hartree): -417.972184
Internal energy at 298.15 K (Hartree): -417.964951
Enthalpy at 298.15 K (Hartree): -417.964006
Free energy at 298.15 K (Hartree): -418.003714
Heat capacity at 298.15 K (cal/mol K): 28.527
Atomization energy at 0 K (kcal/mol): -1667.333456103
Atomization energy at 298.15 K (kcal/mol): -1677.903845208
Atomization enthalpy at 298.15 K (kcal/mol): -1687.386133707
Atomization free energy at 298.15 K (kcal/mol): -1550.61866463