Molecule SMILES: N#CC12C3C1C1C3CC21
Rotational constants A, B, C (GHz): 3.8392, 1.51522, 1.3716
Dipole moment mu (Debye): 4.6253
Isotropic polarizability alpha (Bohr^3): 77.19
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 947.27
Zero-point vibrational energy (Hartree): 0.12666
Internal energy at 0 K (Hartree): -363.556784
Internal energy at 298.15 K (Hartree): -363.550486
Enthalpy at 298.15 K (Hartree): -363.549542
Free energy at 298.15 K (Hartree): -363.587394
Heat capacity at 298.15 K (cal/mol K): 25.952
Atomization energy at 0 K (kcal/mol): -1692.288861524
Atomization energy at 298.15 K (kcal/mol): -1702.558673818
Atomization enthalpy at 298.15 K (kcal/mol): -1711.448593821
Atomization free energy at 298.15 K (kcal/mol): -1582.246373248