Molecule SMILES: N#CC12CCC3C1CN23
Rotational constants A, B, C (GHz): 3.08943, 1.75145, 1.30282
Dipole moment mu (Debye): 4.4886
Isotropic polarizability alpha (Bohr^3): 76.7
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 967.6865
Zero-point vibrational energy (Hartree): 0.138769
Internal energy at 0 K (Hartree): -380.824981
Internal energy at 298.15 K (Hartree): -380.81817
Enthalpy at 298.15 K (Hartree): -380.817225
Free energy at 298.15 K (Hartree): -380.856047
Heat capacity at 298.15 K (cal/mol K): 27.418
Atomization energy at 0 K (kcal/mol): -1711.638101539
Atomization energy at 298.15 K (kcal/mol): -1722.4739269511
Atomization enthalpy at 298.15 K (kcal/mol): -1731.95621545
Atomization free energy at 298.15 K (kcal/mol): -1594.888169562