Molecule SMILES: N#CC12CC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.54257, 1.50643, 1.34544
Dipole moment mu (Debye): 4.4029
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 964.8507
Zero-point vibrational energy (Hartree): 0.126725
Internal energy at 0 K (Hartree): -363.615135
Internal energy at 298.15 K (Hartree): -363.608497
Enthalpy at 298.15 K (Hartree): -363.607553
Free energy at 298.15 K (Hartree): -363.645885
Heat capacity at 298.15 K (cal/mol K): 27.528
Atomization energy at 0 K (kcal/mol): -1728.904639183
Atomization energy at 298.15 K (kcal/mol): -1738.9610984171
Atomization enthalpy at 298.15 K (kcal/mol): -1747.85101842
Atomization free energy at 298.15 K (kcal/mol): -1618.950002167