Molecule SMILES: N#CC12CCC3C1CC23
Rotational constants A, B, C (GHz): 2.97784, 1.72282, 1.27088
Dipole moment mu (Debye): 4.3009
Isotropic polarizability alpha (Bohr^3): 80.13
HOMO energy (Hartree): -0.2945
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 998.8054
Zero-point vibrational energy (Hartree): 0.15071
Internal energy at 0 K (Hartree): -364.799288
Internal energy at 298.15 K (Hartree): -364.792386
Enthalpy at 298.15 K (Hartree): -364.791442
Free energy at 298.15 K (Hartree): -364.830438
Heat capacity at 298.15 K (cal/mol K): 28.045
Atomization energy at 0 K (kcal/mol): -1844.119684146
Atomization energy at 298.15 K (kcal/mol): -1855.7875864921
Atomization enthalpy at 298.15 K (kcal/mol): -1865.863498505
Atomization free energy at 298.15 K (kcal/mol): -1721.045088958