Molecule SMILES: CC12CCC(C#N)C1N2
Rotational constants A, B, C (GHz): 3.73154, 1.15014, 0.99655
Dipole moment mu (Debye): 4.56
Isotropic polarizability alpha (Bohr^3): 79.51
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): 0.0296
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1219.2389
Zero-point vibrational energy (Hartree): 0.160963
Internal energy at 0 K (Hartree): -382.084796
Internal energy at 298.15 K (Hartree): -382.076479
Enthalpy at 298.15 K (Hartree): -382.075535
Free energy at 298.15 K (Hartree): -382.117597
Heat capacity at 298.15 K (cal/mol K): 31.94
Atomization energy at 0 K (kcal/mol): -1874.33173246
Atomization energy at 298.15 K (kcal/mol): -1885.9996348061
Atomization enthalpy at 298.15 K (kcal/mol): -1896.668542824
Atomization free energy at 298.15 K (kcal/mol): -1745.2995668261