Molecule SMILES: N#CC#CC1CCC=C1
Rotational constants A, B, C (GHz): 5.9672, 0.6812, 0.64329
Dipole moment mu (Debye): 5.7223
Isotropic polarizability alpha (Bohr^3): 90.14
HOMO energy (Hartree): -0.2646
LUMO energy (Hartree): -0.0371
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 1676.8378
Zero-point vibrational energy (Hartree): 0.125542
Internal energy at 0 K (Hartree): -363.614996
Internal energy at 298.15 K (Hartree): -363.606811
Enthalpy at 298.15 K (Hartree): -363.605867
Free energy at 298.15 K (Hartree): -363.648732
Heat capacity at 298.15 K (cal/mol K): 29.712
Atomization energy at 0 K (kcal/mol): -1728.817415432
Atomization energy at 298.15 K (kcal/mol): -1737.903118243
Atomization enthalpy at 298.15 K (kcal/mol): -1746.793038246
Atomization free energy at 298.15 K (kcal/mol): -1620.73652029