Molecule SMILES: N#CC1=CC2CCC2C1
Rotational constants A, B, C (GHz): 4.15907, 1.0874, 0.98939
Dipole moment mu (Debye): 4.6319
Isotropic polarizability alpha (Bohr^3): 84.61
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1218.807
Zero-point vibrational energy (Hartree): 0.150179
Internal energy at 0 K (Hartree): -364.838298
Internal energy at 298.15 K (Hartree): -364.830769
Enthalpy at 298.15 K (Hartree): -364.829825
Free energy at 298.15 K (Hartree): -364.870575
Heat capacity at 298.15 K (cal/mol K): 29.15
Atomization energy at 0 K (kcal/mol): -1868.598810236
Atomization energy at 298.15 K (kcal/mol): -1879.873264439
Atomization enthalpy at 298.15 K (kcal/mol): -1889.949176452
Atomization free energy at 298.15 K (kcal/mol): -1746.231417691