Molecule SMILES: N#CCC1CC=CC1
Rotational constants A, B, C (GHz): 4.91926, 1.28838, 1.13587
Dipole moment mu (Debye): 4.0279
Isotropic polarizability alpha (Bohr^3): 72.91
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0148
HOMO-LUMO gap (Hartree): 0.2662
Electronic spatial extent r2 (Bohr^2): 1047.2244
Zero-point vibrational energy (Hartree): 0.143821
Internal energy at 0 K (Hartree): -326.758998
Internal energy at 298.15 K (Hartree): -326.751571
Enthalpy at 298.15 K (Hartree): -326.750627
Free energy at 298.15 K (Hartree): -326.791169
Heat capacity at 298.15 K (cal/mol K): 27.593
Atomization energy at 0 K (kcal/mol): -1722.685397484
Atomization energy at 298.15 K (kcal/mol): -1733.134677352
Atomization enthalpy at 298.15 K (kcal/mol): -1742.618220869
Atomization free energy at 298.15 K (kcal/mol): -1609.37860739