Molecule SMILES: N#CCN1CC2CC2C1
Rotational constants A, B, C (GHz): 4.11002, 1.03464, 1.01719
Dipole moment mu (Debye): 3.2436
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2597
Electronic spatial extent r2 (Bohr^2): 1233.1165
Zero-point vibrational energy (Hartree): 0.161428
Internal energy at 0 K (Hartree): -382.070045
Internal energy at 298.15 K (Hartree): -382.061998
Enthalpy at 298.15 K (Hartree): -382.061054
Free energy at 298.15 K (Hartree): -382.103015
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1865.075347201
Atomization energy at 298.15 K (kcal/mol): -1876.912676977
Atomization enthalpy at 298.15 K (kcal/mol): -1887.581584995
Atomization free energy at 298.15 K (kcal/mol): -1736.149230588