Molecule SMILES: CC12CC3(CC1C23)C#N
Rotational constants A, B, C (GHz): 3.91492, 1.23631, 1.10849
Dipole moment mu (Debye): 4.5044
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1131.2654
Zero-point vibrational energy (Hartree): 0.148397
Internal energy at 0 K (Hartree): -364.787418
Internal energy at 298.15 K (Hartree): -364.779671
Enthalpy at 298.15 K (Hartree): -364.778727
Free energy at 298.15 K (Hartree): -364.819332
Heat capacity at 298.15 K (cal/mol K): 30.6
Atomization energy at 0 K (kcal/mol): -1836.6711523161
Atomization energy at 298.15 K (kcal/mol): -1847.8088095571
Atomization enthalpy at 298.15 K (kcal/mol): -1857.88472157
Atomization free energy at 298.15 K (kcal/mol): -1714.075974004