Molecule SMILES: N#CC1C2CC3CC3C12
Rotational constants A, B, C (GHz): 2.64115, 1.62949, 1.40457
Dipole moment mu (Debye): 4.2725
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 993.0246
Zero-point vibrational energy (Hartree): 0.150384
Internal energy at 0 K (Hartree): -364.805762
Internal energy at 298.15 K (Hartree): -364.798546
Enthalpy at 298.15 K (Hartree): -364.797601
Free energy at 298.15 K (Hartree): -364.837362
Heat capacity at 298.15 K (cal/mol K): 28.964
Atomization energy at 0 K (kcal/mol): -1848.182177412
Atomization energy at 298.15 K (kcal/mol): -1859.653041932
Atomization enthalpy at 298.15 K (kcal/mol): -1869.728326436
Atomization free energy at 298.15 K (kcal/mol): -1725.389961274