Molecule SMILES: N#CC12CN3CC1CC23
Rotational constants A, B, C (GHz): 3.35914, 1.5869, 1.37381
Dipole moment mu (Debye): 3.1373
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0135
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 957.4882
Zero-point vibrational energy (Hartree): 0.139508
Internal energy at 0 K (Hartree): -380.827736
Internal energy at 298.15 K (Hartree): -380.821199
Enthalpy at 298.15 K (Hartree): -380.820255
Free energy at 298.15 K (Hartree): -380.858561
Heat capacity at 298.15 K (cal/mol K): 26.805
Atomization energy at 0 K (kcal/mol): -1713.366888834
Atomization energy at 298.15 K (kcal/mol): -1724.374651712
Atomization enthalpy at 298.15 K (kcal/mol): -1733.85756772
Atomization free energy at 298.15 K (kcal/mol): -1596.465727188