Molecule SMILES: N#CC1CC11CC2CC12
Rotational constants A, B, C (GHz): 3.33699, 1.19923, 1.09963
Dipole moment mu (Debye): 4.5895
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2913
Electronic spatial extent r2 (Bohr^2): 1154.9199
Zero-point vibrational energy (Hartree): 0.148466
Internal energy at 0 K (Hartree): -364.784845
Internal energy at 298.15 K (Hartree): -364.777053
Enthalpy at 298.15 K (Hartree): -364.776109
Free energy at 298.15 K (Hartree): -364.817292
Heat capacity at 298.15 K (cal/mol K): 30.388
Atomization energy at 0 K (kcal/mol): -1835.056571659
Atomization energy at 298.15 K (kcal/mol): -1846.1659909951
Atomization enthalpy at 298.15 K (kcal/mol): -1856.241903008
Atomization free energy at 298.15 K (kcal/mol): -1712.795855644