Molecule SMILES: N#CC#CC12CCC1N2
Rotational constants A, B, C (GHz): 5.95083, 0.72401, 0.68935
Dipole moment mu (Debye): 6.31
Isotropic polarizability alpha (Bohr^3): 88.88
HOMO energy (Hartree): -0.2654
LUMO energy (Hartree): -0.0457
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1575.2964
Zero-point vibrational energy (Hartree): 0.113603
Internal energy at 0 K (Hartree): -379.616879
Internal energy at 298.15 K (Hartree): -379.609019
Enthalpy at 298.15 K (Hartree): -379.608074
Free energy at 298.15 K (Hartree): -379.649914
Heat capacity at 298.15 K (cal/mol K): 28.997
Atomization energy at 0 K (kcal/mol): -1581.394843535
Atomization energy at 298.15 K (kcal/mol): -1589.7953065181
Atomization enthalpy at 298.15 K (kcal/mol): -1598.091603007
Atomization free energy at 298.15 K (kcal/mol): -1479.2514385511