Molecule SMILES: N#CC1=CC2CCC1C2
Rotational constants A, B, C (GHz): 3.54672, 1.2832, 1.21173
Dipole moment mu (Debye): 4.6723
Isotropic polarizability alpha (Bohr^3): 83.1
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1081.8449
Zero-point vibrational energy (Hartree): 0.151729
Internal energy at 0 K (Hartree): -364.848974
Internal energy at 298.15 K (Hartree): -364.842007
Enthalpy at 298.15 K (Hartree): -364.841063
Free energy at 298.15 K (Hartree): -364.880345
Heat capacity at 298.15 K (cal/mol K): 28.173
Atomization energy at 0 K (kcal/mol): -1875.29809632
Atomization energy at 298.15 K (kcal/mol): -1886.9252105811
Atomization enthalpy at 298.15 K (kcal/mol): -1897.001122594
Atomization free energy at 298.15 K (kcal/mol): -1752.362180621