Molecule SMILES: C#CC12CCCCC1N2
Rotational constants A, B, C (GHz): 3.12059, 1.29808, 1.08161
Dipole moment mu (Debye): 2.3393
Isotropic polarizability alpha (Bohr^3): 85.21
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0434
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1178.7936
Zero-point vibrational energy (Hartree): 0.172642
Internal energy at 0 K (Hartree): -365.972937
Internal energy at 298.15 K (Hartree): -365.964734
Enthalpy at 298.15 K (Hartree): -365.963789
Free energy at 298.15 K (Hartree): -366.005373
Heat capacity at 298.15 K (cal/mol K): 32.871
Atomization energy at 0 K (kcal/mol): -1952.7433745731
Atomization energy at 298.15 K (kcal/mol): -1965.3719931981
Atomization enthalpy at 298.15 K (kcal/mol): -1976.633269712
Atomization free energy at 298.15 K (kcal/mol): -1817.1047941871