Molecule SMILES: CCC12CC(C#N)C1N2
Rotational constants A, B, C (GHz): 4.46012, 0.92779, 0.90183
Dipole moment mu (Debye): 4.1564
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1356.7777
Zero-point vibrational energy (Hartree): 0.159744
Internal energy at 0 K (Hartree): -382.053232
Internal energy at 298.15 K (Hartree): -382.044446
Enthalpy at 298.15 K (Hartree): -382.043501
Free energy at 298.15 K (Hartree): -382.08709
Heat capacity at 298.15 K (cal/mol K): 32.627
Atomization energy at 0 K (kcal/mol): -1854.525038384
Atomization energy at 298.15 K (kcal/mol): -1865.8986390091
Atomization enthalpy at 298.15 K (kcal/mol): -1876.566919518
Atomization free energy at 298.15 K (kcal/mol): -1726.1561497631