Molecule SMILES: N#CCC12CC1C1CC21
Rotational constants A, B, C (GHz): 3.5512, 1.14207, 1.03228
Dipole moment mu (Debye): 4.1228
Isotropic polarizability alpha (Bohr^3): 79.13
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2561
Electronic spatial extent r2 (Bohr^2): 1192.1271
Zero-point vibrational energy (Hartree): 0.148061
Internal energy at 0 K (Hartree): -364.755621
Internal energy at 298.15 K (Hartree): -364.747798
Enthalpy at 298.15 K (Hartree): -364.746854
Free energy at 298.15 K (Hartree): -364.788361
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1816.718248643
Atomization energy at 298.15 K (kcal/mol): -1827.8082152
Atomization enthalpy at 298.15 K (kcal/mol): -1837.884127213
Atomization free energy at 298.15 K (kcal/mol): -1694.641392765