Molecule SMILES: CCC1(CN1)C1CN1
Rotational constants A, B, C (GHz): 3.16094, 1.57118, 1.26326
Dipole moment mu (Debye): 2.9037
Isotropic polarizability alpha (Bohr^3): 74.68
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3044
Electronic spatial extent r2 (Bohr^2): 1047.5082
Zero-point vibrational energy (Hartree): 0.178078
Internal energy at 0 K (Hartree): -345.127113
Internal energy at 298.15 K (Hartree): -345.118794
Enthalpy at 298.15 K (Hartree): -345.11785
Free energy at 298.15 K (Hartree): -345.159844
Heat capacity at 298.15 K (cal/mol K): 31.681
Atomization energy at 0 K (kcal/mol): -1804.391461847
Atomization energy at 298.15 K (kcal/mol): -1816.94603441
Atomization enthalpy at 298.15 K (kcal/mol): -1828.208565942
Atomization free energy at 298.15 K (kcal/mol): -1671.0715272161