Molecule SMILES: N#CC12CC1N=CO2
Rotational constants A, B, C (GHz): 4.80409, 1.83641, 1.57158
Dipole moment mu (Debye): 2.9931
Isotropic polarizability alpha (Bohr^3): 59.39
HOMO energy (Hartree): -0.2781
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 774.0791
Zero-point vibrational energy (Hartree): 0.08525
Internal energy at 0 K (Hartree): -377.521877
Internal energy at 298.15 K (Hartree): -377.515825
Enthalpy at 298.15 K (Hartree): -377.514881
Free energy at 298.15 K (Hartree): -377.552057
Heat capacity at 298.15 K (cal/mol K): 22.792
Atomization energy at 0 K (kcal/mol): -1289.295051616
Atomization energy at 298.15 K (kcal/mol): -1296.163137621
Atomization enthalpy at 298.15 K (kcal/mol): -1302.681701113
Atomization free energy at 298.15 K (kcal/mol): -1207.602164942