Molecule SMILES: N#CC12CC1C1CC21
Rotational constants A, B, C (GHz): 4.77923, 1.69062, 1.49663
Dipole moment mu (Debye): 4.4489
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 849.7115
Zero-point vibrational energy (Hartree): 0.119886
Internal energy at 0 K (Hartree): -325.470754
Internal energy at 298.15 K (Hartree): -325.464302
Enthalpy at 298.15 K (Hartree): -325.463358
Free energy at 298.15 K (Hartree): -325.501143
Heat capacity at 298.15 K (cal/mol K): 25.646
Atomization energy at 0 K (kcal/mol): -1542.152313202
Atomization energy at 298.15 K (kcal/mol): -1551.436308857
Atomization enthalpy at 298.15 K (kcal/mol): -1559.733860364
Atomization free energy at 298.15 K (kcal/mol): -1441.098263842