Molecule SMILES: N#CC1C2C3C2C2C3N12
Rotational constants A, B, C (GHz): 4.06313, 1.54811, 1.41644
Dipole moment mu (Debye): 4.7928
Isotropic polarizability alpha (Bohr^3): 70.69
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 907.0829
Zero-point vibrational energy (Hartree): 0.114997
Internal energy at 0 K (Hartree): -379.618989
Internal energy at 298.15 K (Hartree): -379.612807
Enthalpy at 298.15 K (Hartree): -379.611863
Free energy at 298.15 K (Hartree): -379.64959
Heat capacity at 298.15 K (cal/mol K): 25.074
Atomization energy at 0 K (kcal/mol): -1582.718887525
Atomization energy at 298.15 K (kcal/mol): -1592.17231061
Atomization enthalpy at 298.15 K (kcal/mol): -1600.469234608
Atomization free energy at 298.15 K (kcal/mol): -1479.048125635