Molecule SMILES: N#CC1C2C3CC3CN12
Rotational constants A, B, C (GHz): 2.69426, 1.69662, 1.44803
Dipole moment mu (Debye): 3.391
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 954.9823
Zero-point vibrational energy (Hartree): 0.138505
Internal energy at 0 K (Hartree): -380.839897
Internal energy at 298.15 K (Hartree): -380.832826
Enthalpy at 298.15 K (Hartree): -380.831882
Free energy at 298.15 K (Hartree): -380.871305
Heat capacity at 298.15 K (cal/mol K): 28.129
Atomization energy at 0 K (kcal/mol): -1720.998025783
Atomization energy at 298.15 K (kcal/mol): -1731.6706988551
Atomization enthalpy at 298.15 K (kcal/mol): -1741.153614863
Atomization free energy at 298.15 K (kcal/mol): -1604.462701884