Molecule SMILES: N#CCNC12CC(C1)C2
Rotational constants A, B, C (GHz): 5.20861, 0.79885, 0.78551
Dipole moment mu (Debye): 4.1394
Isotropic polarizability alpha (Bohr^3): 81.43
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0235
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1477.9032
Zero-point vibrational energy (Hartree): 0.16066
Internal energy at 0 K (Hartree): -382.022216
Internal energy at 298.15 K (Hartree): -382.013963
Enthalpy at 298.15 K (Hartree): -382.013018
Free energy at 298.15 K (Hartree): -382.056009
Heat capacity at 298.15 K (cal/mol K): 31.193
Atomization energy at 0 K (kcal/mol): -1835.06221924
Atomization energy at 298.15 K (kcal/mol): -1846.770282162
Atomization enthalpy at 298.15 K (kcal/mol): -1857.438562671
Atomization free energy at 298.15 K (kcal/mol): -1706.652542534