Molecule SMILES: C#CC12CC3CN1C23
Rotational constants A, B, C (GHz): 5.45065, 1.7183, 1.55744
Dipole moment mu (Debye): 2.0593
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 830.2927
Zero-point vibrational energy (Hartree): 0.119321
Internal energy at 0 K (Hartree): -325.421194
Internal energy at 298.15 K (Hartree): -325.414826
Enthalpy at 298.15 K (Hartree): -325.413882
Free energy at 298.15 K (Hartree): -325.451371
Heat capacity at 298.15 K (cal/mol K): 25.64
Atomization energy at 0 K (kcal/mol): -1511.0529671621
Atomization energy at 298.15 K (kcal/mol): -1520.3896735731
Atomization enthalpy at 298.15 K (kcal/mol): -1528.68722508
Atomization free energy at 298.15 K (kcal/mol): -1409.8658858941