Molecule SMILES: N#CC12CC3=CCC1C23
Rotational constants A, B, C (GHz): 3.94821, 1.41533, 1.21007
Dipole moment mu (Debye): 3.9464
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.1792
Electronic spatial extent r2 (Bohr^2): 1010.8093
Zero-point vibrational energy (Hartree): 0.125506
Internal energy at 0 K (Hartree): -363.527427
Internal energy at 298.15 K (Hartree): -363.520546
Enthalpy at 298.15 K (Hartree): -363.519602
Free energy at 298.15 K (Hartree): -363.558523
Heat capacity at 298.15 K (cal/mol K): 27.558
Atomization energy at 0 K (kcal/mol): -1673.867079811
Atomization energy at 298.15 K (kcal/mol): -1683.7710543581
Atomization enthalpy at 298.15 K (kcal/mol): -1692.660974361
Atomization free energy at 298.15 K (kcal/mol): -1564.129560909