Molecule SMILES: N#CCC12C3CN1CC23
Rotational constants A, B, C (GHz): 3.71075, 1.24593, 1.15339
Dipole moment mu (Debye): 4.6494
Isotropic polarizability alpha (Bohr^3): 75.6
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1093.5309
Zero-point vibrational energy (Hartree): 0.137561
Internal energy at 0 K (Hartree): -380.80654
Internal energy at 298.15 K (Hartree): -380.799115
Enthalpy at 298.15 K (Hartree): -380.798171
Free energy at 298.15 K (Hartree): -380.838986
Heat capacity at 298.15 K (cal/mol K): 28.396
Atomization energy at 0 K (kcal/mol): -1700.06620807
Atomization energy at 298.15 K (kcal/mol): -1710.516742956
Atomization enthalpy at 298.15 K (kcal/mol): -1719.999658964
Atomization free energy at 298.15 K (kcal/mol): -1584.182238513