Molecule SMILES: N#CC12CCC1C1NC21
Rotational constants A, B, C (GHz): 2.87519, 1.60201, 1.30341
Dipole moment mu (Debye): 4.0655
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2667
Electronic spatial extent r2 (Bohr^2): 998.2613
Zero-point vibrational energy (Hartree): 0.137843
Internal energy at 0 K (Hartree): -380.817294
Internal energy at 298.15 K (Hartree): -380.810105
Enthalpy at 298.15 K (Hartree): -380.809161
Free energy at 298.15 K (Hartree): -380.84878
Heat capacity at 298.15 K (cal/mol K): 28.701
Atomization energy at 0 K (kcal/mol): -1706.814439856
Atomization energy at 298.15 K (kcal/mol): -1717.4130668661
Atomization enthalpy at 298.15 K (kcal/mol): -1726.895982874
Atomization free energy at 298.15 K (kcal/mol): -1590.328061659