Molecule SMILES: N#CC1C2C3CC2N1C3
Rotational constants A, B, C (GHz): 4.24579, 1.38458, 1.32836
Dipole moment mu (Debye): 4.3216
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 982.9752
Zero-point vibrational energy (Hartree): 0.139461
Internal energy at 0 K (Hartree): -380.821744
Internal energy at 298.15 K (Hartree): -380.815278
Enthalpy at 298.15 K (Hartree): -380.814334
Free energy at 298.15 K (Hartree): -380.852539
Heat capacity at 298.15 K (cal/mol K): 26.484
Atomization energy at 0 K (kcal/mol): -1709.6068549061
Atomization energy at 298.15 K (kcal/mol): -1720.659170923
Atomization enthalpy at 298.15 K (kcal/mol): -1730.142086931
Atomization free energy at 298.15 K (kcal/mol): -1592.68686799