Molecule SMILES: N#CC1=CC2CC(C2)C1
Rotational constants A, B, C (GHz): 4.06414, 1.18556, 1.0753
Dipole moment mu (Debye): 4.7525
Isotropic polarizability alpha (Bohr^3): 83.75
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): -0.0397
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1143.8815
Zero-point vibrational energy (Hartree): 0.151053
Internal energy at 0 K (Hartree): -364.833359
Internal energy at 298.15 K (Hartree): -364.826243
Enthalpy at 298.15 K (Hartree): -364.825298
Free energy at 298.15 K (Hartree): -364.864821
Heat capacity at 298.15 K (cal/mol K): 28.675
Atomization energy at 0 K (kcal/mol): -1865.499543285
Atomization energy at 298.15 K (kcal/mol): -1877.033158705
Atomization enthalpy at 298.15 K (kcal/mol): -1887.108443209
Atomization free energy at 298.15 K (kcal/mol): -1742.620730905