Molecule SMILES: N#CC#CC1CC2CC12
Rotational constants A, B, C (GHz): 5.10462, 0.75345, 0.71854
Dipole moment mu (Debye): 5.6977
Isotropic polarizability alpha (Bohr^3): 87.91
HOMO energy (Hartree): -0.2765
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1541.2322
Zero-point vibrational energy (Hartree): 0.12523
Internal energy at 0 K (Hartree): -363.571437
Internal energy at 298.15 K (Hartree): -363.56351
Enthalpy at 298.15 K (Hartree): -363.562566
Free energy at 298.15 K (Hartree): -363.60468
Heat capacity at 298.15 K (cal/mol K): 29.457
Atomization energy at 0 K (kcal/mol): -1701.483750901
Atomization energy at 298.15 K (kcal/mol): -1710.7313510341
Atomization enthalpy at 298.15 K (kcal/mol): -1719.621271037
Atomization free energy at 298.15 K (kcal/mol): -1593.093493822