Molecule SMILES: N#CC12CC3C(CC1)C23
Rotational constants A, B, C (GHz): 3.2857, 1.50895, 1.29082
Dipole moment mu (Debye): 4.2984
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1012.1663
Zero-point vibrational energy (Hartree): 0.150634
Internal energy at 0 K (Hartree): -364.814611
Internal energy at 298.15 K (Hartree): -364.807578
Enthalpy at 298.15 K (Hartree): -364.806634
Free energy at 298.15 K (Hartree): -364.845862
Heat capacity at 298.15 K (cal/mol K): 28.556
Atomization energy at 0 K (kcal/mol): -1853.735004553
Atomization energy at 298.15 K (kcal/mol): -1865.32070322
Atomization enthalpy at 298.15 K (kcal/mol): -1875.396615233
Atomization free energy at 298.15 K (kcal/mol): -1730.723787774