Molecule SMILES: N#CCC1C2CCN12
Rotational constants A, B, C (GHz): 4.89349, 1.34716, 1.28951
Dipole moment mu (Debye): 4.8606
Isotropic polarizability alpha (Bohr^3): 68.05
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 972.8585
Zero-point vibrational energy (Hartree): 0.13193
Internal energy at 0 K (Hartree): -342.746332
Internal energy at 298.15 K (Hartree): -342.739195
Enthalpy at 298.15 K (Hartree): -342.738251
Free energy at 298.15 K (Hartree): -342.778328
Heat capacity at 298.15 K (cal/mol K): 26.546
Atomization energy at 0 K (kcal/mol): -1566.133197146
Atomization energy at 298.15 K (kcal/mol): -1575.875274371
Atomization enthalpy at 298.15 K (kcal/mol): -1584.765821883
Atomization free energy at 298.15 K (kcal/mol): -1459.093966944