Molecule SMILES: N#CC12CCC(C1)C=C2
Rotational constants A, B, C (GHz): 3.36119, 1.44443, 1.30351
Dipole moment mu (Debye): 4.4583
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2592
LUMO energy (Hartree): -0.0019
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1018.2263
Zero-point vibrational energy (Hartree): 0.151079
Internal energy at 0 K (Hartree): -364.8425
Internal energy at 298.15 K (Hartree): -364.835479
Enthalpy at 298.15 K (Hartree): -364.834535
Free energy at 298.15 K (Hartree): -364.873664
Heat capacity at 298.15 K (cal/mol K): 28.785
Atomization energy at 0 K (kcal/mol): -1871.235603054
Atomization energy at 298.15 K (kcal/mol): -1882.8288318291
Atomization enthalpy at 298.15 K (kcal/mol): -1892.904743842
Atomization free energy at 298.15 K (kcal/mol): -1748.169792992