Molecule SMILES: N#CC12CCC1N2
Rotational constants A, B, C (GHz): 6.13085, 2.15132, 1.86713
Dipole moment mu (Debye): 5.0232
Isotropic polarizability alpha (Bohr^3): 59.16
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 681.0231
Zero-point vibrational energy (Hartree): 0.103498
Internal energy at 0 K (Hartree): -303.469034
Internal energy at 298.15 K (Hartree): -303.463127
Enthalpy at 298.15 K (Hartree): -303.462183
Free energy at 298.15 K (Hartree): -303.498673
Heat capacity at 298.15 K (cal/mol K): 22.081
Atomization energy at 0 K (kcal/mol): -1296.316877326
Atomization energy at 298.15 K (kcal/mol): -1304.16450488
Atomization enthalpy at 298.15 K (kcal/mol): -1311.276691886
Atomization free energy at 298.15 K (kcal/mol): -1210.296688588