Molecule SMILES: N#CC1CC=C2CCC12
Rotational constants A, B, C (GHz): 2.55513, 1.62579, 1.21197
Dipole moment mu (Debye): 3.7172
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0014
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1060.5586
Zero-point vibrational energy (Hartree): 0.149718
Internal energy at 0 K (Hartree): -364.813647
Internal energy at 298.15 K (Hartree): -364.806061
Enthalpy at 298.15 K (Hartree): -364.805116
Free energy at 298.15 K (Hartree): -364.845897
Heat capacity at 298.15 K (cal/mol K): 29.474
Atomization energy at 0 K (kcal/mol): -1853.130085877
Atomization energy at 298.15 K (kcal/mol): -1864.3687720671
Atomization enthalpy at 298.15 K (kcal/mol): -1874.444056571
Atomization free energy at 298.15 K (kcal/mol): -1730.745750589