Molecule SMILES: N#CC12CCC1NC2
Rotational constants A, B, C (GHz): 3.47072, 1.90884, 1.53379
Dipole moment mu (Debye): 3.3321
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 855.3902
Zero-point vibrational energy (Hartree): 0.13252
Internal energy at 0 K (Hartree): -342.759757
Internal energy at 298.15 K (Hartree): -342.752783
Enthalpy at 298.15 K (Hartree): -342.751839
Free energy at 298.15 K (Hartree): -342.791014
Heat capacity at 298.15 K (cal/mol K): 26.495
Atomization energy at 0 K (kcal/mol): -1574.557505471
Atomization energy at 298.15 K (kcal/mol): -1584.4018666631
Atomization enthalpy at 298.15 K (kcal/mol): -1593.292414175
Atomization free energy at 298.15 K (kcal/mol): -1467.054546118