Molecule SMILES: N#CCC1=CC2CC2C1
Rotational constants A, B, C (GHz): 4.69084, 0.94928, 0.87516
Dipole moment mu (Debye): 3.9363
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2396
Electronic spatial extent r2 (Bohr^2): 1329.4166
Zero-point vibrational energy (Hartree): 0.149109
Internal energy at 0 K (Hartree): -364.829889
Internal energy at 298.15 K (Hartree): -364.821984
Enthalpy at 298.15 K (Hartree): -364.82104
Free energy at 298.15 K (Hartree): -364.862898
Heat capacity at 298.15 K (cal/mol K): 30.245
Atomization energy at 0 K (kcal/mol): -1863.322087055
Atomization energy at 298.15 K (kcal/mol): -1874.360597874
Atomization enthalpy at 298.15 K (kcal/mol): -1884.436509887
Atomization free energy at 298.15 K (kcal/mol): -1741.414031098