Molecule SMILES: N#CCC12CCN1CC2
Rotational constants A, B, C (GHz): 3.33062, 1.18614, 1.0452
Dipole moment mu (Debye): 3.3261
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2548
Electronic spatial extent r2 (Bohr^2): 1190.5198
Zero-point vibrational energy (Hartree): 0.160379
Internal energy at 0 K (Hartree): -382.044703
Internal energy at 298.15 K (Hartree): -382.036399
Enthalpy at 298.15 K (Hartree): -382.035455
Free energy at 298.15 K (Hartree): -382.078542
Heat capacity at 298.15 K (cal/mol K): 31.081
Atomization energy at 0 K (kcal/mol): -1849.1730141231
Atomization energy at 298.15 K (kcal/mol): -1860.8490740861
Atomization enthalpy at 298.15 K (kcal/mol): -1871.517982104
Atomization free energy at 298.15 K (kcal/mol): -1720.7922028311