Molecule SMILES: N#CC12CCC(CN1)C2
Rotational constants A, B, C (GHz): 3.21318, 1.42913, 1.27622
Dipole moment mu (Debye): 4.9012
Isotropic polarizability alpha (Bohr^3): 78.51
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1045.6087
Zero-point vibrational energy (Hartree): 0.16353
Internal energy at 0 K (Hartree): -382.096772
Internal energy at 298.15 K (Hartree): -382.08944
Enthalpy at 298.15 K (Hartree): -382.088495
Free energy at 298.15 K (Hartree): -382.128342
Heat capacity at 298.15 K (cal/mol K): 29.641
Atomization energy at 0 K (kcal/mol): -1881.846780244
Atomization energy at 298.15 K (kcal/mol): -1894.1327789551
Atomization enthalpy at 298.15 K (kcal/mol): -1904.801059464
Atomization free energy at 298.15 K (kcal/mol): -1752.042151031