Molecule SMILES: N#CCC1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.45373, 0.96219, 0.89724
Dipole moment mu (Debye): 4.4807
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0374
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1304.5549
Zero-point vibrational energy (Hartree): 0.148553
Internal energy at 0 K (Hartree): -364.742032
Internal energy at 298.15 K (Hartree): -364.734254
Enthalpy at 298.15 K (Hartree): -364.73331
Free energy at 298.15 K (Hartree): -364.774984
Heat capacity at 298.15 K (cal/mol K): 30.244
Atomization energy at 0 K (kcal/mol): -1808.191028842
Atomization energy at 298.15 K (kcal/mol): -1819.3092333041
Atomization enthalpy at 298.15 K (kcal/mol): -1829.385145317
Atomization free energy at 298.15 K (kcal/mol): -1686.247204872