Molecule SMILES: N#CC12C3CC1=CCC23
Rotational constants A, B, C (GHz): 3.06582, 1.56362, 1.3667
Dipole moment mu (Debye): 4.9215
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0561
HOMO-LUMO gap (Hartree): 0.1784
Electronic spatial extent r2 (Bohr^2): 974.8085
Zero-point vibrational energy (Hartree): 0.12564
Internal energy at 0 K (Hartree): -363.528028
Internal energy at 298.15 K (Hartree): -363.521169
Enthalpy at 298.15 K (Hartree): -363.520225
Free energy at 298.15 K (Hartree): -363.559186
Heat capacity at 298.15 K (cal/mol K): 27.431
Atomization energy at 0 K (kcal/mol): -1674.24421272
Atomization energy at 298.15 K (kcal/mol): -1684.161992465
Atomization enthalpy at 298.15 K (kcal/mol): -1693.051912468
Atomization free energy at 298.15 K (kcal/mol): -1564.545599376