Molecule SMILES: N#CC12C3CCC1CN23
Rotational constants A, B, C (GHz): 3.14144, 1.44005, 1.38497
Dipole moment mu (Debye): 4.9427
Isotropic polarizability alpha (Bohr^3): 76.87
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0034
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1000.4955
Zero-point vibrational energy (Hartree): 0.139099
Internal energy at 0 K (Hartree): -380.85208
Internal energy at 298.15 K (Hartree): -380.845168
Enthalpy at 298.15 K (Hartree): -380.844224
Free energy at 298.15 K (Hartree): -380.883336
Heat capacity at 298.15 K (cal/mol K): 27.566
Atomization energy at 0 K (kcal/mol): -1728.64296793
Atomization energy at 298.15 K (kcal/mol): -1739.4154149331
Atomization enthalpy at 298.15 K (kcal/mol): -1748.898330941
Atomization free energy at 298.15 K (kcal/mol): -1612.012262663