Molecule SMILES: N#CC1CC2C3CC3C12
Rotational constants A, B, C (GHz): 2.93491, 1.57165, 1.29997
Dipole moment mu (Debye): 4.2495
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1010.8546
Zero-point vibrational energy (Hartree): 0.149663
Internal energy at 0 K (Hartree): -364.772457
Internal energy at 298.15 K (Hartree): -364.765273
Enthalpy at 298.15 K (Hartree): -364.764329
Free energy at 298.15 K (Hartree): -364.804011
Heat capacity at 298.15 K (cal/mol K): 28.944
Atomization energy at 0 K (kcal/mol): -1827.282990167
Atomization energy at 298.15 K (kcal/mol): -1838.773934975
Atomization enthalpy at 298.15 K (kcal/mol): -1848.849846988
Atomization free energy at 298.15 K (kcal/mol): -1704.461908615