Molecule SMILES: N#CC1CC(C1)C1CC1
Rotational constants A, B, C (GHz): 4.33093, 0.7973, 0.79242
Dipole moment mu (Debye): 4.2741
Isotropic polarizability alpha (Bohr^3): 84.29
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1516.9479
Zero-point vibrational energy (Hartree): 0.171836
Internal energy at 0 K (Hartree): -366.007078
Internal energy at 298.15 K (Hartree): -365.998386
Enthalpy at 298.15 K (Hartree): -365.997442
Free energy at 298.15 K (Hartree): -366.041241
Heat capacity at 298.15 K (cal/mol K): 32.603
Atomization energy at 0 K (kcal/mol): -1974.167159342
Atomization energy at 298.15 K (kcal/mol): -1986.488926066
Atomization enthalpy at 298.15 K (kcal/mol): -1997.750830089
Atomization free energy at 298.15 K (kcal/mol): -1839.612286999