Molecule SMILES: N#CC1CCC2CN2C1
Rotational constants A, B, C (GHz): 3.58353, 1.16607, 0.9788
Dipole moment mu (Debye): 3.9485
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1211.5275
Zero-point vibrational energy (Hartree): 0.162205
Internal energy at 0 K (Hartree): -382.068573
Internal energy at 298.15 K (Hartree): -382.060722
Enthalpy at 298.15 K (Hartree): -382.059778
Free energy at 298.15 K (Hartree): -382.101082
Heat capacity at 298.15 K (cal/mol K): 30.447
Atomization energy at 0 K (kcal/mol): -1864.151653953
Atomization energy at 298.15 K (kcal/mol): -1876.1119754931
Atomization enthalpy at 298.15 K (kcal/mol): -1886.780883511
Atomization free energy at 298.15 K (kcal/mol): -1734.9362556911