Molecule SMILES: C#CC12CC3CC3C1N2
Rotational constants A, B, C (GHz): 4.12893, 1.26609, 1.13404
Dipole moment mu (Debye): 2.2479
Isotropic polarizability alpha (Bohr^3): 81.81
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0383
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1103.8152
Zero-point vibrational energy (Hartree): 0.148752
Internal energy at 0 K (Hartree): -364.744439
Internal energy at 298.15 K (Hartree): -364.736929
Enthalpy at 298.15 K (Hartree): -364.735985
Free energy at 298.15 K (Hartree): -364.776045
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1809.7014430051
Atomization energy at 298.15 K (kcal/mol): -1820.9878198791
Atomization enthalpy at 298.15 K (kcal/mol): -1831.063731892
Atomization free energy at 298.15 K (kcal/mol): -1686.9129919211