Molecule SMILES: N#CCN1CC2CCC12
Rotational constants A, B, C (GHz): 4.31599, 0.9519, 0.89618
Dipole moment mu (Debye): 4.4976
Isotropic polarizability alpha (Bohr^3): 80.59
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2537
Electronic spatial extent r2 (Bohr^2): 1335.7397
Zero-point vibrational energy (Hartree): 0.160175
Internal energy at 0 K (Hartree): -382.037626
Internal energy at 298.15 K (Hartree): -382.02938
Enthalpy at 298.15 K (Hartree): -382.028436
Free energy at 298.15 K (Hartree): -382.071224
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1844.73213293
Atomization energy at 298.15 K (kcal/mol): -1856.444588415
Atomization enthalpy at 298.15 K (kcal/mol): -1867.113496433
Atomization free energy at 298.15 K (kcal/mol): -1716.200091969