Molecule SMILES: N#CC12CC(C1)N=CO2
Rotational constants A, B, C (GHz): 3.78973, 1.47685, 1.27008
Dipole moment mu (Debye): 2.5017
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2591
Electronic spatial extent r2 (Bohr^2): 963.892
Zero-point vibrational energy (Hartree): 0.114989
Internal energy at 0 K (Hartree): -416.808928
Internal energy at 298.15 K (Hartree): -416.802214
Enthalpy at 298.15 K (Hartree): -416.80127
Free energy at 298.15 K (Hartree): -416.839924
Heat capacity at 298.15 K (cal/mol K): 26.574
Atomization energy at 0 K (kcal/mol): -1565.231466713
Atomization energy at 298.15 K (kcal/mol): -1574.350427501
Atomization enthalpy at 298.15 K (kcal/mol): -1582.647351499
Atomization free energy at 298.15 K (kcal/mol): -1461.552547206