Molecule SMILES: N#CC1C2CC1C2(C)C
Rotational constants A, B, C (GHz): 3.88047, 1.13904, 0.99406
Dipole moment mu (Debye): 4.484
Isotropic polarizability alpha (Bohr^3): 84.68
HOMO energy (Hartree): -0.301
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 1237.0849
Zero-point vibrational energy (Hartree): 0.171056
Internal energy at 0 K (Hartree): -365.977655
Internal energy at 298.15 K (Hartree): -365.968972
Enthalpy at 298.15 K (Hartree): -365.968028
Free energy at 298.15 K (Hartree): -366.010724
Heat capacity at 298.15 K (cal/mol K): 33.593
Atomization energy at 0 K (kcal/mol): -1955.703962035
Atomization energy at 298.15 K (kcal/mol): -1968.0313763401
Atomization enthalpy at 298.15 K (kcal/mol): -1979.293280363
Atomization free energy at 298.15 K (kcal/mol): -1820.462594846