Molecule SMILES: N#CC1CC2C3CC1C23
Rotational constants A, B, C (GHz): 3.68486, 1.38766, 1.23241
Dipole moment mu (Debye): 4.3461
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0373
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 1034.9778
Zero-point vibrational energy (Hartree): 0.150999
Internal energy at 0 K (Hartree): -364.811742
Internal energy at 298.15 K (Hartree): -364.804818
Enthalpy at 298.15 K (Hartree): -364.803874
Free energy at 298.15 K (Hartree): -364.843087
Heat capacity at 298.15 K (cal/mol K): 28.008
Atomization energy at 0 K (kcal/mol): -1851.934681232
Atomization energy at 298.15 K (kcal/mol): -1863.5887783801
Atomization enthalpy at 298.15 K (kcal/mol): -1873.664690393
Atomization free energy at 298.15 K (kcal/mol): -1728.982450299