Molecule SMILES: N#CC12CCC3CN1C23
Rotational constants A, B, C (GHz): 3.54993, 1.48848, 1.25168
Dipole moment mu (Debye): 5.4326
Isotropic polarizability alpha (Bohr^3): 76.19
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1007.3723
Zero-point vibrational energy (Hartree): 0.13888
Internal energy at 0 K (Hartree): -380.848268
Internal energy at 298.15 K (Hartree): -380.841392
Enthalpy at 298.15 K (Hartree): -380.840447
Free energy at 298.15 K (Hartree): -380.87939
Heat capacity at 298.15 K (cal/mol K): 27.631
Atomization energy at 0 K (kcal/mol): -1726.2509036221
Atomization energy at 298.15 K (kcal/mol): -1737.045940949
Atomization enthalpy at 298.15 K (kcal/mol): -1746.528229448
Atomization free energy at 298.15 K (kcal/mol): -1609.536112149