Molecule SMILES: N#CC1CCC=CCC1
Rotational constants A, B, C (GHz): 3.13857, 1.1382, 0.88825
Dipole moment mu (Debye): 4.0832
Isotropic polarizability alpha (Bohr^3): 84.54
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2568
Electronic spatial extent r2 (Bohr^2): 1306.4526
Zero-point vibrational energy (Hartree): 0.173354
Internal energy at 0 K (Hartree): -366.0459
Internal energy at 298.15 K (Hartree): -366.03745
Enthalpy at 298.15 K (Hartree): -366.036505
Free energy at 298.15 K (Hartree): -366.079165
Heat capacity at 298.15 K (cal/mol K): 32.305
Atomization energy at 0 K (kcal/mol): -1998.52831374
Atomization energy at 298.15 K (kcal/mol): -2011.001937642
Atomization enthalpy at 298.15 K (kcal/mol): -2022.263214156
Atomization free energy at 298.15 K (kcal/mol): -1863.409938315