Molecule SMILES: CC1(NC2CCC12)C#N
Rotational constants A, B, C (GHz): 3.16495, 1.30635, 1.16989
Dipole moment mu (Debye): 3.2148
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0237
HOMO-LUMO gap (Hartree): 0.2683
Electronic spatial extent r2 (Bohr^2): 1123.7301
Zero-point vibrational energy (Hartree): 0.159964
Internal energy at 0 K (Hartree): -382.049533
Internal energy at 298.15 K (Hartree): -382.041136
Enthalpy at 298.15 K (Hartree): -382.040192
Free energy at 298.15 K (Hartree): -382.0824
Heat capacity at 298.15 K (cal/mol K): 32.353
Atomization energy at 0 K (kcal/mol): -1852.203882593
Atomization energy at 298.15 K (kcal/mol): -1863.8215842191
Atomization enthalpy at 298.15 K (kcal/mol): -1874.490492237
Atomization free energy at 298.15 K (kcal/mol): -1723.213132553