Molecule SMILES: N#CC1=CC2CC3C2C13
Rotational constants A, B, C (GHz): 4.19762, 1.2878, 1.17621
Dipole moment mu (Debye): 4.9283
Isotropic polarizability alpha (Bohr^3): 80.23
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.0436
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1048.8893
Zero-point vibrational energy (Hartree): 0.127084
Internal energy at 0 K (Hartree): -363.603382
Internal energy at 298.15 K (Hartree): -363.596811
Enthalpy at 298.15 K (Hartree): -363.595867
Free energy at 298.15 K (Hartree): -363.634337
Heat capacity at 298.15 K (cal/mol K): 26.643
Atomization energy at 0 K (kcal/mol): -1721.529525906
Atomization energy at 298.15 K (kcal/mol): -1731.6280282431
Atomization enthalpy at 298.15 K (kcal/mol): -1740.517948246
Atomization free energy at 298.15 K (kcal/mol): -1611.703528235