Molecule SMILES: N#CC1C2C3CC2N13
Rotational constants A, B, C (GHz): 6.70667, 1.56629, 1.50293
Dipole moment mu (Debye): 4.5553
Isotropic polarizability alpha (Bohr^3): 66.44
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 830.0353
Zero-point vibrational energy (Hartree): 0.108564
Internal energy at 0 K (Hartree): -341.492528
Internal energy at 298.15 K (Hartree): -341.486544
Enthalpy at 298.15 K (Hartree): -341.4856
Free energy at 298.15 K (Hartree): -341.522623
Heat capacity at 298.15 K (cal/mol K): 23.171
Atomization energy at 0 K (kcal/mol): -1407.211522824
Atomization energy at 298.15 K (kcal/mol): -1415.900012438
Atomization enthalpy at 298.15 K (kcal/mol): -1423.60456794
Atomization free energy at 298.15 K (kcal/mol): -1312.350359785