Molecule SMILES: N#CCC1C2C3CC2C13
Rotational constants A, B, C (GHz): 5.24953, 0.95598, 0.92903
Dipole moment mu (Debye): 4.1376
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.3
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1280.5198
Zero-point vibrational energy (Hartree): 0.14891
Internal energy at 0 K (Hartree): -364.751647
Internal energy at 298.15 K (Hartree): -364.744258
Enthalpy at 298.15 K (Hartree): -364.743314
Free energy at 298.15 K (Hartree): -364.784086
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1814.224527877
Atomization energy at 298.15 K (kcal/mol): -1825.5868333401
Atomization enthalpy at 298.15 K (kcal/mol): -1835.662745353
Atomization free energy at 298.15 K (kcal/mol): -1691.95879179