Molecule SMILES: N#CC1C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.05955, 1.54147, 1.46915
Dipole moment mu (Debye): 4.1625
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2796
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 968.7159
Zero-point vibrational energy (Hartree): 0.150563
Internal energy at 0 K (Hartree): -364.789878
Internal energy at 298.15 K (Hartree): -364.78301
Enthalpy at 298.15 K (Hartree): -364.782066
Free energy at 298.15 K (Hartree): -364.821123
Heat capacity at 298.15 K (cal/mol K): 27.809
Atomization energy at 0 K (kcal/mol): -1838.214824456
Atomization energy at 298.15 K (kcal/mol): -1849.904062108
Atomization enthalpy at 298.15 K (kcal/mol): -1859.979974121
Atomization free energy at 298.15 K (kcal/mol): -1715.199842623